Molecular structure and vibrational analysis of 2-(4-methoxyphenyl)-2, 3-dihydro-1H-perimidine using density functional theory

Abstract

Abstract:The compound 2-(4-methoxyphenyl)-2, 3-dihydro-1H-perimidine (MPDP) was synthesized. The molecular structure and its functional groups were characterized with the help of Fourier Transform Infrared: FTIR/ Fourier Transform FT-Raman spectra in the regions of 400-4000/50-4000cm atomic charges were calculated using the same level of theory. In addition, the various thermodynamic parameters were also calculated.