Structural and nonlinear optical properties of cross‐conjugated system benzophenone thiosemicarbazone: a vibrational spectroscopic study

Abstract

The nonlinear optical (NLO) compound of interest benzophenone thiosemicarbazone (BTSC) was grown and the molecular structure generated with the aid of density functional theory (DFT). FT-Raman and IR spectra were recorded and analyzed. The harmonic wavenumbers and IR and Raman intensities were computed with the B3LYP method. The observed vibrational wavenumbers were compared with the calculated results. The assignments of the experimental spectra were made with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The electronic structure of the most important molecular fragments is described in terms of natural bond orbital (NBO) analysis.

Recent advances in linear and nonlinear Raman spectroscopy. Part VI

“…Olbert‐Majkut analyzed acetic acid monomer and dimers isolated in solid argon . Ravikumar and co‐workers determined the structural and nonlinear optical properties of cross‐conjugated system benzophenone thiosemicarbazone and bis(4‐nitrophenyl) carbonate . Sett and co‐workers carried out a vibrational dynamics and structural investigation of 4‐benzoylpyridine .…”