The Vibrational Spectroscopic (FT-IR and FTR) study and HOMO and LUMO analysis of 6-Methyl Quinoline using DFT Studies

摘要

Solid phase FTIR and FT-Raman spectra of 6-Methyl Quinoline (6MQ) have been recorded in the region 3400-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6- 311++G (d, p) basis set. After scaling there is good agreement between the observed and the calculated frequencies. The calculated first order hyperpolarizability shows that the molecule is an attractive molecule for future applications in non linear optics. The calculated Homo-Lumo energies show that charge transfer occurs within the molecule. Mullikan population analysis on atomic charges is also calculated. The study is extended to study the thermodynamic properties of 6MQ.