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FT‐IR, FT‐Raman, and computational calculations of 4‐chloro‐2‐(3‐chlorophenyl carbamoyl)phenyl acetate
Author(s) -
Yohannan Panicker C.,
Varghese Hema Tresa,
Madhavan V. S.,
Mathew Samuel,
Vinsova Jarmila,
Van Alsenoy Christian,
Sheena Mary Y.,
Shyma Mary Y.
Publication year - 2009
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.2393
Subject(s) - hyperpolarizability , raman spectroscopy , chemistry , intramolecular force , wavenumber , ring (chemistry) , infrared , molecular vibration , normal mode , conjugated system , computational chemistry , analytical chemistry (journal) , molecule , stereochemistry , vibration , organic chemistry , polymer , optics , physics , quantum mechanics , polarizability
FT‐IR and FT‐Raman spectra of 4‐chloro‐2‐(3‐chlorophenylcarbamoyl) phenyl acetate were studied. Vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistry codes and the normal modes are assigned by potential energy distribution (PED) calculations. Simultaneous IR and Raman activation of the CO stretching mode shows the charge transfer interaction through a π‐conjugated path. Optimized geometrical parameters of the title compound are in agreement with the reported values. Analysis of the phenyl ring modes shows that CC stretching mode is equally active as strong bands in both IR and Raman, which can be interpreted as the evidence of intramolecular charge transfer via conjugated ring path and is responsible for hyperpolarizability enhancement leading to nonlinear optical activity. The red‐shift of the NH‐stretching wavenumber in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom. Copyright © 2009 John Wiley & Sons, Ltd.