Sunil L Dhonnar | Savitribai Phule Pune University (original) (raw)
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Papers by Sunil L Dhonnar
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is r... more In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement. In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.
Journal of Molecular Structure
Vietnam Journal of Chemistry, 2021
Physical Chemistry Research, 2021
The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using... more The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (T...
Bioorganic Chemistry, 2021
In this study, we report the expeditious synthesis of ten new antifungal and antioxidant agents c... more In this study, we report the expeditious synthesis of ten new antifungal and antioxidant agents containing heterocyclic linked 7-arylidene indanone moiety. The solvent-free microwave technique, ample substrate scope, superfast synthesis, and very simple operation are noteworthy features of this protocol. Antifungal activities of the newly synthesized compounds were evaluated against four fungal strains namely Rhizophus oryzae, Mucor mucido, Aspergillus niger, and Candida albicans. Most of the compounds were shown strong inhibition of the investigated fungal agents. In vitro, antioxidant potential against DPPH and OH radicals affirmed that the synthesized compounds are good to excellent radicals scavenging agents. The cytotoxicity data of the synthesized compounds towards HL-60 cells uncovered that the synthesized compounds display very low to negligible cytotoxicity. The structural and quantum chemical parameters of the synthesized compounds were explored by employing density functional theory (DFT) at B3LYP functional using 6-311G(d,p) basis set. The compound 3a is discussed in detail for the theoretical and experimental correlation. Time-dependent density functional theory (TD-DFT) at CAM-B3LYP functional with 6-311G(d,p) basis set was used for the electronic absorption study in the gas phase and indichloromethane and benzene solvents. The UV-Visible absorption peaks and fundamental vibrational wavenumbers were computed and a good agreement between observed and theoretical results has been achieved. From the DFT and antifungal activity correlation, it has been found that the 7-heteroarylidene indanones with more stabilized LUMO energy levels display good antifungal potential.
Material Science Research India, 2020
The ethanol containing vertical storage column is typically a leak proof tank which is used to st... more The ethanol containing vertical storage column is typically a leak proof tank which is used to store the liquid and fine powder. To exploit the storing capability, these columns are generally precise high normally above 27meters with a circular cross section. The task arranged is that the agitator and the vertical pole are necessary to be on the equal podium. Due to this the pole is predisposed to vibrations from the Campaigner. This was needed to optimize the natural frequency of the column. Stiffeners /Support are fond of to the column plate to reinforce the column counter to pressure force, to minimize the vibrations of the plate and to become rigid plate against buckling. Stiffeners must be set apart at some suitable positioning so that plate stress is low than permissible stress. If column panel tallness or breadth is less than acceptable plate span then according to assumption column doesn’t requires stiffeners/support. Though if column lifted or handles in one piece then, som...
The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and chara... more The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and characterized by FT-IR and 1H NMR. The optimized molecular geometry, bond length, atomic charges, bond angle, harmonic Vibrational frequencies of title compound have been investigated by density functional theory (DFT) using standard B3LYP method with 6-311++G (d, p) basic set .The parameters depending on HOMO, LUMO such as Electronic Chemical potential, Chemical softness, Global electrophilicity, index Global hardness are also been studied. Finally molecular electrostatic potential was studied to determine the reactive sites within molecule. The result indicates a high correlation between the theoretical and experimental values.
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is r... more In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement. In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.
The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and chara... more The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and characterized by FT-IR and 1 H NMR. The optimized molecular geometry, bond length, atomic charges, bond angle, harmonic Vibrational frequencies of title compound have been investigated by density functional theory (DFT) using standard B3LYP method with 6-311++G (d, p) basic set .The parameters depending on HOMO, LUMO such as Electronic Chemical potential, Chemical softness, Global electrophilicity, index Global hardness are also been studied. Finally molecular electrostatic potential was studied to determine the reactive sites within molecule. The result indicates a high correlation between the theoretical and experimental values.
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is r... more In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement. In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.
Journal of Molecular Structure
Vietnam Journal of Chemistry, 2021
Physical Chemistry Research, 2021
The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using... more The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (T...
Bioorganic Chemistry, 2021
In this study, we report the expeditious synthesis of ten new antifungal and antioxidant agents c... more In this study, we report the expeditious synthesis of ten new antifungal and antioxidant agents containing heterocyclic linked 7-arylidene indanone moiety. The solvent-free microwave technique, ample substrate scope, superfast synthesis, and very simple operation are noteworthy features of this protocol. Antifungal activities of the newly synthesized compounds were evaluated against four fungal strains namely Rhizophus oryzae, Mucor mucido, Aspergillus niger, and Candida albicans. Most of the compounds were shown strong inhibition of the investigated fungal agents. In vitro, antioxidant potential against DPPH and OH radicals affirmed that the synthesized compounds are good to excellent radicals scavenging agents. The cytotoxicity data of the synthesized compounds towards HL-60 cells uncovered that the synthesized compounds display very low to negligible cytotoxicity. The structural and quantum chemical parameters of the synthesized compounds were explored by employing density functional theory (DFT) at B3LYP functional using 6-311G(d,p) basis set. The compound 3a is discussed in detail for the theoretical and experimental correlation. Time-dependent density functional theory (TD-DFT) at CAM-B3LYP functional with 6-311G(d,p) basis set was used for the electronic absorption study in the gas phase and indichloromethane and benzene solvents. The UV-Visible absorption peaks and fundamental vibrational wavenumbers were computed and a good agreement between observed and theoretical results has been achieved. From the DFT and antifungal activity correlation, it has been found that the 7-heteroarylidene indanones with more stabilized LUMO energy levels display good antifungal potential.
Material Science Research India, 2020
The ethanol containing vertical storage column is typically a leak proof tank which is used to st... more The ethanol containing vertical storage column is typically a leak proof tank which is used to store the liquid and fine powder. To exploit the storing capability, these columns are generally precise high normally above 27meters with a circular cross section. The task arranged is that the agitator and the vertical pole are necessary to be on the equal podium. Due to this the pole is predisposed to vibrations from the Campaigner. This was needed to optimize the natural frequency of the column. Stiffeners /Support are fond of to the column plate to reinforce the column counter to pressure force, to minimize the vibrations of the plate and to become rigid plate against buckling. Stiffeners must be set apart at some suitable positioning so that plate stress is low than permissible stress. If column panel tallness or breadth is less than acceptable plate span then according to assumption column doesn’t requires stiffeners/support. Though if column lifted or handles in one piece then, som...
The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and chara... more The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and characterized by FT-IR and 1H NMR. The optimized molecular geometry, bond length, atomic charges, bond angle, harmonic Vibrational frequencies of title compound have been investigated by density functional theory (DFT) using standard B3LYP method with 6-311++G (d, p) basic set .The parameters depending on HOMO, LUMO such as Electronic Chemical potential, Chemical softness, Global electrophilicity, index Global hardness are also been studied. Finally molecular electrostatic potential was studied to determine the reactive sites within molecule. The result indicates a high correlation between the theoretical and experimental values.
In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is r... more In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement. In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.
The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and chara... more The Compound (E)-3, 5-dimethyl-1-phenyl-4-(p-tolyldiazenyl)-1H-Pyrazole was synthesized and characterized by FT-IR and 1 H NMR. The optimized molecular geometry, bond length, atomic charges, bond angle, harmonic Vibrational frequencies of title compound have been investigated by density functional theory (DFT) using standard B3LYP method with 6-311++G (d, p) basic set .The parameters depending on HOMO, LUMO such as Electronic Chemical potential, Chemical softness, Global electrophilicity, index Global hardness are also been studied. Finally molecular electrostatic potential was studied to determine the reactive sites within molecule. The result indicates a high correlation between the theoretical and experimental values.