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
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.