DFT simulations and vibrational analysis of FTIR and FT-Raman spectra of 2-amino-4-methyl benzonitrile

This work deals with the vibrational spectroscopy of 2-amino-4-methyl benzonitrile (AMB) by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. Hartree–Fock (HF/6-31G∗) and density functional theory (DFT, B3LYP/6-31G∗) ab initio methods have been performed to interpret the observed vibrational spectra. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound, which showed excellent agreement with the observed spectra.

Molecular model of 2-amino-4-methyl benzonitrile.Figure optionsDownload as PowerPoint slideHighlights
► The aim is to study the vibrational spectra of 2-amino-4-methyl benzonitrile (2AMB).
► 2AMB with first hyper-polarizabilities exhibit electrooptic coefficient.
► Vibrational analysis is done on 2AMB based on the SQM force field.