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Electronic and structural effects on the nonlinear optical behavior in π‐conjugated structure bis(4‐nitrophenyl) carbonate: a vibrational spectroscopic approach
Author(s) -
Ravikumar C.,
Ramachandra Miss Pillai Indu,
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.2815
Subject(s) - hyperpolarizability , raman spectroscopy , chemistry , delocalized electron , density functional theory , molecule , natural bond orbital , computational chemistry , infrared , fourier transform , fourier transform infrared spectroscopy , molecular physics , physics , optics , organic chemistry , quantum mechanics , polarizability
Fourier transform (FT)‐Raman and infrared (IR) spectra of the nonlinear optical (NLO) material bis(4‐nitrophenyl) carbonate were recorded and analyzed. The geometry, first hyperpolarizability and harmonic vibrational wavenumbers were calculated with the help of Becke3–Lee–Yang–Parr density functional theory method. The detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The second‐order NLO properties of the molecule were studied by the Kurtz and Perry powder reflection technique. Stability of the molecule arising from hyperconjugative interactions leading to its NLO activity and charge delocalization were analyzed using natural bond orbital analysis. Copyright © 2010 John Wiley & Sons, Ltd.