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DFT studies of molecular structures conformers and vibrational characteristics of sulfanilamide

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dc.contributor.authorSrivastav, Gaurav
dc.contributor.authorYadav, Bhoopendra
dc.contributor.authorYadav, Rohit Kumar
dc.contributor.authorYadav, R.A.
dc.date.accessioned2025-03-01T06:30:33Z
dc.date.available2025-03-01T06:30:33Z
dc.date.issued2019
dc.description.abstractMolecular structures and vibrational parameters for all the four possible conformers of sulfanilamide were studied using Gaussian 09 software and PEDs were calculated using GAR2PED software. MEP and HOMO-LUMO energies were computed and NBO analysis was carried out. Optimized geometries possess Cs symmetry. Out of 51 normal modes, 26 modes are conformer sensitive, out of which 2 modes show frequency variation above 75 cm−1 in going from one conformer to another. Out of the 6 internal modes of NH2, 4 modes were found at lower frequencies for S-NH2 group compared to C-NH2 group, due to presence of intra-molecular O⋯H bonds in the SO2(NH2) group. Strength of nucleophilic attack is stronger with the H atoms of C-NH2 group compared to the H atoms of the S-NH2 group. Intra-molecular O⋯H bonds also lead to difference in corresponding geometrical parameters of S-NH2 and C-NH2 groups and difference in atomic charges at corresponding sites. © 2019 Elsevier B.V.
dc.identifier.doihttps://doi.org/10.1016/j.comptc.2019.112588
dc.identifier.issn2210271X
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/69145
dc.publisherElsevier B.V.
dc.subjectConformational study
dc.subjectConformer dependent modes
dc.subjectDFT calculation
dc.subjectHOMO-LUMO analysis
dc.subjectVibrational spectra
dc.titleDFT studies of molecular structures conformers and vibrational characteristics of sulfanilamide
dc.typeArticle
dspace.entity.typePublication
journal.titleComputational and Theoretical Chemistry
journalvolume.identifier.volume1167

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2019