Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set. The geometric parameters and wave numbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of...

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Published inChemical Data Collections Vol. 24; p. 100291
Main Authors Santhy, K.R., Sweetlin, M. Daniel, Muthu, S., Abraham, Christina Susan, Raja, M.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.12.2019
Subjects
DFT
FT-IR
FT-Raman
Fukui function
Molecular docking
NCA
Fukui function
FT-IR
DFT
FT-Raman
NCA
Molecular docking
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Summary:In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set. The geometric parameters and wave numbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of potential energy distribution (PED) of the vibrational mode, calculated with scaled quantum mechanics (SQM) method. Stability of the molecule arising from the hyper conjugative interaction and charge delocalization has been analyzed with natural bond analysis (NBO). HOMO-LUMO energy calculations have shown the charge transfer within the molecule. Biological activity of the title compound is confirmed from the molecular docking study. Electrophilic and nucleophilic interactions were predicted from the Fukui function calculations. [Display omitted]
ISSN:2405-8300
2405-8300
DOI:10.1016/j.cdc.2019.100291