Spectroscopic (FT-IR, Raman, 13C and 1H NMR) investigation, molecular orbital calculation and thermal properties of novel piperidine derivative compound by quantum chemical calculation

Abstract

The characteristics of (3-chlorophenyl)(3,5-dimethylpiperidin-1-yl)methanone have been investigated with Density Functional Theory based at the B3LYP level and 6-311++G(d,p) basis set using Gaussian 09W. The theoretical calculations were used to compute geometrical parameters, FT-IR, Raman, 13C and 1H NMR for confirming the structure of the molecule. The molecular orbital calculations such as HOMO-LUMO energy gap, Mulliken population analysis and MEP have been calculated to understand the chemical reactivity descriptors, static charge distribution and the electrophilic and nucleophilic reactive sites in the molecule. The thermodynamic parameters such as heat capacity, entropy and enthalpy at different temperatures have been calculated.