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

• Published in: Chemical Data Collections Vol. 24; p. 100291
• Main Authors: Santhy, K.R., Sweetlin, M. Daniel, Muthu, S., Abraham, Christina Susan, Raja, M.
• Format: Journal Article
• Language: English
• 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

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...