A comprehensive account of spectral, NLO,NBO analysis, Hartree Fock and density functional theory studies of 1-methyl 2, 6-diphenyl piperidin-4-one

Abstract

Piperidin derivatives is found to play an important role in medicinal chemistry with a wide range of pharmacological activities the piperidin ring of the title compound C18H19N1O1 adopts twin chair conformation The spectroscopic property of the target compound were examined by FT-IR (4000-450cm-1), FT-RAMAN(4000-50cm-1)techniques. Theoretical calculations have been performed to obtain IR and Raman spectra of the complexes using HF and DFT methods. The vibration frequency, atomic charges, dipole moments, and several thermo dynamical parameters are reported. The charge transfer property of the molecule was verified. The first order hyperpolarizability of the investigated molecule has been studied theoretically.