Vibrational Spectra and Structural Properties of 2,2,6,6-Tetramethyl Piperidone by Density Functional Theory

G. Mahalakshmi, K. Revathi, V. Balachandran

Abstract: Vibrational intensities are both experimentally measured and theoretically important physical quantities which are directly related to the distribution of the electric charges in a molecule. In this paper, the molecule TMP (2, 2, 6, 6-tetramethyl piperidone) have been studied extensively utilizing ab initio Hartee-fock (HF) and density functional frequencies are calculated and scaled values were compared with experimental values. The study of the assignment is performed on the basis of total energy distribution (TED). FT-IR and FT-Raman spectra of TMP have been recorded. IR, Raman intensities, HOMO-LUMO, NBO analysis were investigated. The electric dipole moment, polarizability and first hyper polarizability of the molecule is computed. The UV absorption spectrum of the title molecule that dissolved in solvents were examined in the range of 200-400 nm.

Keywords: DFT, 2, 2, 6, 6-tetramethyl piperidone, HOMO-LUMO, NBO, hyperpolarisability