FTIR and Raman Spectra Assignments and Electronic Structure Calculations for 3, 4-Difluoroaniline: -

Abstract

Comprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3, 4-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectral data (FT-IR and FT-Raman) of the title compound was compared with the spectral data obtained by Electronic structures calculations, at the RHF/6-31G* and B3LYP/6-31G* basis set has been carried out. The molecular optimized geometry parameter like bond angle, bond length, stretching and bending force constants of title molecule were calculated.