Spectroscopic (FT-IR, FT-RAMAN and UV-Visible) Investigation and NLO, HOMO-LUMO, NBO Analysis of 6-Methylpyridine-3-Carbonitrile Based on Quantum Chemical Calculations

  • Sakthia.D Department of Physics, Periyar University, Salem - 636 011, India.
  • Prakasama.M Centre for Nanoscience and Nanotechnology, Periyar University, Salem - 636 011, India
  • Prakasam A Department of Physics, Thiruvalluvar Government arts college, Rasipuram,Namakkal - 637 401, India
  • Sivakumar s Department of Chemistry, E.R.K. arts & college, Dharmapuri – 636 905, India
  • Anbarasana P M Department of Physics, Periyar University, Salem - 636 011, India. b Centre for Nanoscience and Nanotechnology, Periyar University, Salem - 636 011, India
Keywords: Density Functional Theory, Electronic and Absorption Spectra, NLO, Vibrational spectroscopy

Abstract

In this work, the vibrational characteristics of 6-Methylpyridine-3-Carbonitrile have been investigated. The structure of the molecule have been optimized by density functional theory B3LYP method with 6-311++G(d,p) basis set. The Raman and infrared spectra have been simulated from theoretically calculated intensities; also theoretical and experimental vibrational data confirms the presence of functional groups in the 6-Methylpyridine-3-Carbonitrile compound. UV-Visible spectrum of the title compound was recorded in the Ultra Visible region and the electronic absorption properties HOMO and LUMO energies were calculated by TD-DFT approach. Nonlinear optical properties were interpreted. All the calculated results were compared with the available experimental data of the 6-Methylpyridine3-Carbonitrile molecule.

Published
2016-05-30