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Structural and nonlinear optical properties of cross‐conjugated system benzophenone thiosemicarbazone: a vibrational spectroscopic study
Author(s) -
Ravikumar C.,
Hubert Joe I.
Publication year - 2011
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2788
Subject(s) - natural bond orbital , benzophenone , raman spectroscopy , chemistry , wavenumber , semicarbazone , density functional theory , conjugated system , computational chemistry , molecular orbital , molecular physics , molecular vibration , molecule , analytical chemistry (journal) , photochemistry , optics , stereochemistry , physics , organic chemistry , polymer
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. Copyright © 2010 John Wiley & Sons, Ltd.