Spectroscopic Properties of 3-BENZYL-4-[3-(3-NITROBENZOXY)-4-METHOXYBENZYLIDENEAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE Molecule (original) (raw)
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2018
In this study, theoretically spectral and thermodynamic values of 1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one was calculated and compared with experimental values. For this purpose, firstly, this compound has been optimized using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets. 1 H-NMR and 13 C-NMR spectral values were calculated according to the method of GIAO using Gaussian G09W Software program. Theoretical and experimental values were plotted according to d exp=a+b. d calc. The standard error values were found via the Sigma plot with regression coefficient of a and b constants. Futhermore, the vibrational frequency of title compound have been calculated by using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets and these values are multiplied with appropriate adjustment factors. In the identification of calculated IR data was used the veda4f program. Also, the molecular structure, the highest occupied molecular orbital-lowest unoccupie...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
FT-IR spectroscopy has been applied to investigate the potential nonlinear optical (NLO) material 3-hydroxybenzaldehyde (3HBA). The equilibrium geometry, Fukui function, harmonic vibrational frequencies, infrared intensities, and thermodynamic properties of 3HBA and its cation were calculated by HF/6-31G(d,p) and density functional theory B3LYP/6-31G(d,p), B3LYP/6-311++G(d,p) methods. The first order hyperpolarizability (btotal) of this molecular system and related properties (b, l, and Da) are calculated based on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the r à and p à anti-bonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The thermal stability of 3HBA and its cation is studied by the thermogravimetric analysis (TGA). The harmonic-vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The experimental spectrum also coincides satisfactorily with those of theoretically constructed spectrograms.
3-Methyl-4-(3-benzoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimized by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets. This optimized structures used to calculation of the different theoretical properties of the compound. 1H-NMR and 13C-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 graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The veda4f program was used in defining IR data. IR absorption frequencies were compared with experimental data. Infrared spectrums were composed by using the data calculated. Additionally, bond lengths, dipole moments, HOMO-LUMO energys, mulliken charges by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets of this compound were theoretically calculated. Finally, theoretical properties of the compound according to two different basis sets were compared.
Journal of Molecular Structure, 2010
A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) ethane (BAMTE). The FT-IR and FT-Raman spectra of BAMTE were recorded in the solid phase. The molecular geometry and vibrational frequencies of BAMTE in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311++G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of BAMTE with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The thermodynamic functions and atomic charges of the title compound was also performed at HF/B3LYP/6-311++G(d,p) level of theories. A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of BAMTE was also reported. The theoretical spectrograms for Infrared and Raman spectra of the title molecule have been constructed. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted.
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 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 ...
2019
3 - p -Chlorobenzyl -4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one were optimized using DFT(B3LYP)/HF methods and 6-311G(d) and 3-21G levels. The 13 C-NMR and 1 H-NMR (in gas phase/DMSO solvent with GIAO method), FT-IR and UV-vis spectral values were performed using Gaussian09W program package. Theoretical spectral values of the molecule were calculated and compared with experimental data. The FT-IR spectrums were drawn the same methods and levels. Furthermore, the molecular potential surfaces such as the molecular electrostatic potential (MEP), electron density, electron spin potential (ESP), total density and contour maps of titled molecule have been drawn. The electron affinity (A), electronegativity (χ), global hardness (η)/softness (σ), ionization potential (I), E LUMO -E HOMO energies, energy gap (ΔE), thermal capacity (CV), mulliken atomic charges, entropy (S), total energy, thermal energies (E), bond angles, dipole moments and bond lengths of ...
The Eurasia Proceedings of Science Technology Engineering and Mathematics
In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p) basis set. The molecule’s structural parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity , rotation constants, entropy , total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (ΔEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
The molecular structure 4-(Dimethylamino) Benzaldehyde has been optimized by ab initio and DFT methods. The vibrational frequencies and UVvisible spectrum have been calculated and correlated with the experimental data. NBO and AIM analysis were performed in order to evaluate the stability of the molecule. HOMO and LUMO analysis were used to evaluate some molecular properties. DSC measurements were performed to evaluate the thermodynamic parameters associated to different transitions.
Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi
Bu makalede, öncelikle 3-benzil-4-[3-(3-metoksibenzoksi)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5on(1)'un sentezi, FT-IR, NMR kimyasal kaymaları, UV-Vis spektral değerleri incelenmiştir. Daha sonra, molekül 6-311G(d)/3-21G temel setleriyle B3LYP ve HF yöntemleri kullanılarak optimize edilmiştir. Molekülün, elektronik ve termodinamik parametreleri, geometrik ve yapısal özellikleri, HOMO-LUMO enerji değerleri, moleküler elektrostatik potansiyeli (MEP) ve Mulliken atomik yükleri oluşturulmuştur. Bu molekülün 1 H-NMR ve 13 C-NMR kimyasal kayma değerleri (DMSO çözücüsünde ve temel durumda) GIAO yöntemiyle gerçekleştirilmiştir. Molekülün, geometrik ve spektroskopik parametreleri, 6-311G(d) ve 3-21G temel setleriyle yoğunluk fonksiyoneli (DFT/B3LYP) ve Hartree-Fock (HF) yöntemleri kullanılarak oluşturulmuştur. Ayrıca, FT-IR değerlerinin tayin edilmesinde veda4f yazılım programı kullanılmıştır. UV-vis verileri (etanol ortamında) hesaplanmış ve tüm spektral parametreler deneysel verilerle karşılaştırılmıştır.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
This work presents the characterization of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (abbreviated as HEHMPT) by quantum chemical calculations and spectral techniques. The spectroscopic properties are investigated by FT-IR, FT-Raman and UV-Vis techniques. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 respectively. The UV-Vis absorption spectrum of the HEHMPT that dissolved in water is recorded in the range of 100-400 nm. The structural and spectroscopic data of the molecule are obtained from B3LYP and M06-2X with 6-31G(d,p) basis set calculations. The theoretical wavenumbers are scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments are performed on the basis of the normal coordinate analysis (NCA), experimental result and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stable geometry of the compound has been determined from the potential energy surface scan. The stability of molecule is analyzed by NBO analysis. The molecule orbital contributions are studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The electronic properties like UV spectral analysis and HOMO-LUMO energies are reported. The calculated HOMO and LUMO energies show that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges is also calculated.