Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate

Abstract

Theoretical investigation on FT-IR and FT-Raman has been done using vibrational spectroscopy with DFT method along with 6-311++G(d,p) as a basis level. The elemental modes of oscillations were allocated and analyzed theoretically. In gas and solvents water, DMSO, ethanol and methanol, NLO prospects were calculated, orbital HOMO-LUMO analysis, MEP studies were performed by DFT method, IEFPCM model. With the help of TD-SCF method, IEFPCM model, UV–Vis spectra have been explored. To understand electron delocalization due to hyper conjugation has been performed by the method NBO. Reactive sites were identified using Fukui functions. Pauli exchange repulsion effect was used to analyze ELF and LOL studies using multiwave function. NCI study was carried out to find bonding and anti-bonding interaction. Mechanism SwissADME was applied to get drug likeness properties.