Fevzi AYTEMİZ - Academia.edu (original) (raw)
Papers by Fevzi AYTEMİZ
The Eurasia Proceedings of Science Technology Engineering and Mathematics, Dec 21, 2022
3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been opt... more 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1 H and 13 C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1 H-NMR and 13 C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp = a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.
Journal of the Institute of Science and Technology, Jun 30, 2017
Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafge gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, Ayni metodlar ve temel set kullanilarak sentezlenen bilesigin IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari Hf ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak olusturulan titresim degerlerinin tanimlanmasi icin Veda4f programi kullanilmistir. UV-vis degerleri de etanollu ortamda teorik olarak hesaplanmistir. Ilaveten, molekulun bag uzunluklari, bag acilari, Mulliken atomik yukleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlasma potansiyeli, elektron ilgisi, molekuler yumusaklik, molekuler sertlik ve elektronegatifligi ayni metodlar ve ayni set kullanilarak hesaplanmistir
Nevşehir bilim ve teknoloji dergisi, Dec 31, 2016
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.
The Eurasia Proceedings of Science Technology Engineering and Mathematics, Dec 21, 2022
In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-... more In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-ylazomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1 H-NMR and 13 C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement.
![Research paper thumbnail of Spectroscopic Properties of 3-BENZYL-4-[3-(3-NITROBENZOXY)-4-METHOXYBENZYLIDENEAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE Molecule](https://attachments.academia-assets.com/107703400/thumbnails/1.jpg)
](DergiPark (Istanbul University), Dec 29, 2017
3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were... more 3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-nitrobenzoxy-4methoxybenzaldehyde. The molecule has been optimized using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this optimized structure with 1 H-NMR and 13 C-NMR and IR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values were plotted according to exp =a +b. δ calc Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-vis values in ethanol were calculated and compared. Additionally, the HOMO-LUMO energy of the molecule obtained from both methods was described.
![Research paper thumbnail of 3-Fenil-4-[3-(4-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on’un Teorik ve Deneysel Spektroskopik Özelliklerinin İncelenmesi](https://attachments.academia-assets.com/107703399/thumbnails/1.jpg)
](DergiPark (Istanbul University), Dec 28, 2012
![Research paper thumbnail of Synthesis and Antioxidant and Antibacterial Activities of Novel 4-({[3-Alkyl(aryl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]imino}methyl)phenyl 4-Nitrobenzoate Derivatives](https://attachments.academia-assets.com/107703453/thumbnails/1.jpg)
](Russian Journal of Organic Chemistry, Dec 1, 2022
Hydrazides have received a considerable attention due to their biological activity as tuberculost... more Hydrazides have received a considerable attention due to their biological activity as tuberculostatic 1 , antibacterial 2 and anticancer agents 3. They have also been used in analytical chemistry as chelating agents 4. Recently, a series of novel diflunisal hydrazide-hydrazone derivatives have demonstrated significant antimicrobial 5 activity. Hydrazide-hydrazones exhibited antibacterial 6 , anticonvulsant 7 and antitubercular 8 activities. Very recently, we have reported the synthesis, antioxidant and cytotoxic activities 9 of some novel hydrazidehydrazone Schiff bases and their [Cu(II), Co(II), Ni(II), Mn(II) and Zn(II)] complexes. In the present studies, several new compounds have been synthesized to evaluate the effects of carbonyl compounds on the bioactivity of isoniazid, nicotinic acid hydrazide and 3-hydroxy benzoic acid hydrazide and the effect of metals like Ni(II), Co(II) and Cu(II) on the antioxidant activity of these compounds. The synthesis, antioxidant and antibacterial activity of hydrazide derivatives is therefore reported. EXPERIMENTAL Solvents used were of analytical grade and all metals (II) were used as chloride salts. IR spectra were recorded on 8400-FTIR spectrophotometer using KBr disc and NMR spectra on
The Eurasia Proceedings of Science Technology Engineering and Mathematics
In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-... more In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretica...
The Eurasia Proceedings of Science Technology Engineering and Mathematics
3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been opt... more 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the ...
Archives of Pharmacal Research, 2011
A series of 2-arylbenzimidazole derivatives (3a-3p and 4a-4i) were synthesized and evaluated as p... more A series of 2-arylbenzimidazole derivatives (3a-3p and 4a-4i) were synthesized and evaluated as potential antioxidant and antimicrobial agents. Their antioxidant properties were evaluated by various in vitro assays including hydroxyl radical (HO•) scavenging, superoxide radical anion (O 2 •-) scavenging, 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging, and ferric reducing antioxidant power. Results demonstrated that compounds with hydroxyl group at the 5-position of benzimidazole ring had a comparable or better antioxidant activity in comparison to standard antioxidant tert-butylhydroquinone (TBHQ). Markedly, compound 4h that showed the highest HO• scavenging activity (EC 50 = 46 μM) in vitro had a significant reduction of 2,2´-azobis(2-amidinopropane)dihydrochloride(AAPH)-induced intracellular oxidative stress and H 2 O 2-induced cell death. In addition, these compounds showed moderate to good inhibitory activity against Staphylococcus aureus selectively at non-cytotoxic concentrations.
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4- dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital...
Öz Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ... more Öz Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır. Abstract In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molec...
![Research paper thumbnail of Spectroscopic Properties of 3-BENZYL-4-[3-(3-NITROBENZOXY)-4-METHOXYBENZYLIDENEAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE Molecule](https://attachments.academia-assets.com/94108769/thumbnails/1.jpg)
](3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were... more 3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-nitrobenzoxy-4-methoxybenzaldehyde. The molecule has been optimized using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this optimized structure with 1 H-NMR and 13 C-NMR and IR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values were plotted according to exp =a +b. δ calc Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-vi...
Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafge gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, Ayni metodlar ve temel set kullanilarak sentezlenen bilesigin IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari Hf ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak o...
![Research paper thumbnail of 3-Fenil-4-[3-(4-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on’un Teorik ve Deneysel Spektroskopik Özelliklerinin İncelenmesi](https://attachments.academia-assets.com/94108786/thumbnails/1.jpg)
](Bu calismada, 3-fenil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-fenil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafige gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, ayni metodlar ve temel set kullanilarak molekulun IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari HF ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak olusturulan ...
![Research paper thumbnail of Investigation of Theoretical and Experimentical Spectroscopic Properties of 3-Methyl-4-[3-(p-nitrobenzoxy)benzylidenamino]- 4,5-dihydro-1H-1,2,4-triazol-5-one](https://attachments.academia-assets.com/94108785/thumbnails/1.jpg)
](Journal of the Institute of Science and Technology, 2017
Bu çalışmada, 3-metil-4-[3-(p-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on b... more Bu çalışmada, 3-metil-4-[3-(p-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiğinin teorik spektroskopik özellikleri incelenerek bazı deneysel verilerle mukayese edilmiştir. Bu amaçla, öncelikle çalışılan bileşik B3LYP, HF yöntemleri ve 6-311G(d,p) temel seti kullanılarak optimize edilmiştir. Elde edilen optimize yapı yardımıyla GIAO metoduna göre 1 H-NMR ve 13 C-NMR kimyasal kayma değerleri Gaussian G09W bilgisayar programı vasıtasıyla gaz fazında hesaplanmıştır. δ exp=a+b. δ calc. eşitliğine göre teorik değerler ile deneysel veriler SigmaPlot programı kullanılarak grafiğe geçirilmiştir. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik kısmında ayrıca, Aynı metodlar ve temel set kullanılarak sentezlenen bileşiğin IR frekans değerleri hesaplanmış, bulunan değerler belirli uyum faktörleri ile çarpılmıştır. Teorik infrared spektrumları Hf ve B3LYP yöntemlerine göre elde edilmiştir. Teorik olarak oluşturulan titreşim değerlerinin tanımlanması için Veda4f programı kullanılmıştır. UV-vis değerleri de etanollü ortamda teorik olarak hesaplanmıştır. İlaveten, molekülün bağ uzunlukları, bağ açıları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metodlar ve aynı set kullanılarak hesaplanmıştır.
Nevşehir Bilim ve Teknoloji Dergisi, 2016
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.
The Eurasia Proceedings of Science Technology Engineering and Mathematics, Dec 21, 2022
3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been opt... more 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1 H and 13 C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1 H-NMR and 13 C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp = a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.
Journal of the Institute of Science and Technology, Jun 30, 2017
Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafge gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, Ayni metodlar ve temel set kullanilarak sentezlenen bilesigin IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari Hf ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak olusturulan titresim degerlerinin tanimlanmasi icin Veda4f programi kullanilmistir. UV-vis degerleri de etanollu ortamda teorik olarak hesaplanmistir. Ilaveten, molekulun bag uzunluklari, bag acilari, Mulliken atomik yukleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlasma potansiyeli, elektron ilgisi, molekuler yumusaklik, molekuler sertlik ve elektronegatifligi ayni metodlar ve ayni set kullanilarak hesaplanmistir
Nevşehir bilim ve teknoloji dergisi, Dec 31, 2016
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.
The Eurasia Proceedings of Science Technology Engineering and Mathematics, Dec 21, 2022
In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-... more In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-ylazomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1 H-NMR and 13 C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The calculated and experimental results were exhibited a very good agreement.
DergiPark (Istanbul University), Dec 29, 2017
3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were... more 3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-nitrobenzoxy-4methoxybenzaldehyde. The molecule has been optimized using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this optimized structure with 1 H-NMR and 13 C-NMR and IR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values were plotted according to exp =a +b. δ calc Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-vis values in ethanol were calculated and compared. Additionally, the HOMO-LUMO energy of the molecule obtained from both methods was described.
DergiPark (Istanbul University), Dec 28, 2012
Russian Journal of Organic Chemistry, Dec 1, 2022
Hydrazides have received a considerable attention due to their biological activity as tuberculost... more Hydrazides have received a considerable attention due to their biological activity as tuberculostatic 1 , antibacterial 2 and anticancer agents 3. They have also been used in analytical chemistry as chelating agents 4. Recently, a series of novel diflunisal hydrazide-hydrazone derivatives have demonstrated significant antimicrobial 5 activity. Hydrazide-hydrazones exhibited antibacterial 6 , anticonvulsant 7 and antitubercular 8 activities. Very recently, we have reported the synthesis, antioxidant and cytotoxic activities 9 of some novel hydrazidehydrazone Schiff bases and their [Cu(II), Co(II), Ni(II), Mn(II) and Zn(II)] complexes. In the present studies, several new compounds have been synthesized to evaluate the effects of carbonyl compounds on the bioactivity of isoniazid, nicotinic acid hydrazide and 3-hydroxy benzoic acid hydrazide and the effect of metals like Ni(II), Co(II) and Cu(II) on the antioxidant activity of these compounds. The synthesis, antioxidant and antibacterial activity of hydrazide derivatives is therefore reported. EXPERIMENTAL Solvents used were of analytical grade and all metals (II) were used as chloride salts. IR spectra were recorded on 8400-FTIR spectrophotometer using KBr disc and NMR spectra on
The Eurasia Proceedings of Science Technology Engineering and Mathematics
In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-... more In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretica...
The Eurasia Proceedings of Science Technology Engineering and Mathematics
3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been opt... more 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the ...
Archives of Pharmacal Research, 2011
A series of 2-arylbenzimidazole derivatives (3a-3p and 4a-4i) were synthesized and evaluated as p... more A series of 2-arylbenzimidazole derivatives (3a-3p and 4a-4i) were synthesized and evaluated as potential antioxidant and antimicrobial agents. Their antioxidant properties were evaluated by various in vitro assays including hydroxyl radical (HO•) scavenging, superoxide radical anion (O 2 •-) scavenging, 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging, and ferric reducing antioxidant power. Results demonstrated that compounds with hydroxyl group at the 5-position of benzimidazole ring had a comparable or better antioxidant activity in comparison to standard antioxidant tert-butylhydroquinone (TBHQ). Markedly, compound 4h that showed the highest HO• scavenging activity (EC 50 = 46 μM) in vitro had a significant reduction of 2,2´-azobis(2-amidinopropane)dihydrochloride(AAPH)-induced intracellular oxidative stress and H 2 O 2-induced cell death. In addition, these compounds showed moderate to good inhibitory activity against Staphylococcus aureus selectively at non-cytotoxic concentrations.
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4- dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital...
Öz Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ... more Öz Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır. Abstract In this study, geometric properties (bond angles, bond lengths and dihedral angles), thermodynamic parameters, electronic properties (total energy, dipole moment), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molec...
3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were... more 3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-nitrobenzoxy-4-methoxybenzaldehyde. The molecule has been optimized using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this optimized structure with 1 H-NMR and 13 C-NMR and IR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values were plotted according to exp =a +b. δ calc Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-vi...
Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-metil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafge gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, Ayni metodlar ve temel set kullanilarak sentezlenen bilesigin IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari Hf ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak o...
Bu calismada, 3-fenil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-... more Bu calismada, 3-fenil-4-[3-( p -nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1 H -1,2,4-triazol-5-on bilesiginin teorik spektroskopik ozellikleri incelenerek bazi deneysel verilerle mukayese edilmistir. Bu amacla, oncelikle calisilan bilesik B3LYP, HF yontemleri ve 6-311G(d,p) temel seti kullanilarak optimize edilmistir. Elde edilen optimize yapi yardimiyla GIAO metoduna gore 1 H-NMR ve 13 C-NMR kimyasal kayma degerleri Gaussian G09W bilgisayar programi vasitasiyla gaz fazinda hesaplanmistir. δ exp=a+b. δ calc. esitligine gore teorik degerler ile deneysel veriler SigmaPlot programi kullanilarak grafige gecirilmistir. Elde edilen sonuclara gore teorik verilerin deneysel verilerle uyumlu olduklari gorulmustur. Calismanin teorik kisminda ayrica, ayni metodlar ve temel set kullanilarak molekulun IR frekans degerleri hesaplanmis, bulunan degerler belirli uyum faktorleri ile carpilmistir. Teorik infrared spektrumlari HF ve B3LYP yontemlerine gore elde edilmistir. Teorik olarak olusturulan ...
Journal of the Institute of Science and Technology, 2017
Bu çalışmada, 3-metil-4-[3-(p-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on b... more Bu çalışmada, 3-metil-4-[3-(p-nitrobenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiğinin teorik spektroskopik özellikleri incelenerek bazı deneysel verilerle mukayese edilmiştir. Bu amaçla, öncelikle çalışılan bileşik B3LYP, HF yöntemleri ve 6-311G(d,p) temel seti kullanılarak optimize edilmiştir. Elde edilen optimize yapı yardımıyla GIAO metoduna göre 1 H-NMR ve 13 C-NMR kimyasal kayma değerleri Gaussian G09W bilgisayar programı vasıtasıyla gaz fazında hesaplanmıştır. δ exp=a+b. δ calc. eşitliğine göre teorik değerler ile deneysel veriler SigmaPlot programı kullanılarak grafiğe geçirilmiştir. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik kısmında ayrıca, Aynı metodlar ve temel set kullanılarak sentezlenen bileşiğin IR frekans değerleri hesaplanmış, bulunan değerler belirli uyum faktörleri ile çarpılmıştır. Teorik infrared spektrumları Hf ve B3LYP yöntemlerine göre elde edilmiştir. Teorik olarak oluşturulan titreşim değerlerinin tanımlanması için Veda4f programı kullanılmıştır. UV-vis değerleri de etanollü ortamda teorik olarak hesaplanmıştır. İlaveten, molekülün bağ uzunlukları, bağ açıları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metodlar ve aynı set kullanılarak hesaplanmıştır.
Nevşehir Bilim ve Teknoloji Dergisi, 2016
Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve ... more Bu çalışmada, 3-fenil-4-(4-dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (1) ve 1-asetil-3-benzil-4-(4dimetilaminobenzilidenamino)-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin geometrik özellikleri (bağ açıları, bağ uzunlukları ve dihedral açıları), termodinamik özellikleri, elektronik özellikleri (toplam enerji, dipol moment), en yüksek dolu moleküler orbital (HOMO) ve en düşük moleküler boş orbitallerin (LUMO) enerjileri, Mulliken atom yükleri Gaussian 09W programı kullanılarak incelenmiştir. 6-31G(d,p) Temel seti kullanılarak yoğunluk fonksiyoneli metodu (DFT/B3LYP) ve Hartree-Fock metodu (HF) ile 1 ve 2 bileşiklerinin spektroskopik ve yapısal değerleri hesaplanarak deneysel verilerle karşılaştırılmıştır.