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Theoretical and vibrational spectroscopic studies on binary mixture of o ‐chlorobenzaldehyde
Author(s) -
Anis Fathima A.,
Ramakrishnan V.
Publication year - 2008
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.1993
Subject(s) - raman spectroscopy , intermolecular force , chemistry , ab initio , infrared , binary number , infrared spectroscopy , computational chemistry , polar , ab initio quantum chemistry methods , molecule , organic chemistry , physics , arithmetic , mathematics , astronomy , optics
In this work, a combined theoretical and spectroscopic study of binary mixture of liquid o ‐chlorobenzaldehyde (OCBZ) is reported using ab initio calculations, Raman and infrared (IR) spectroscopies. The purpose of this study was twofold: firstly, to describe the interaction of OCBZ in terms of bonding energies and preferred geometries; secondly, to characterize the spectroscopic effects on the vibrational modes of OCBZ in the binary mixture of different polar and nonpolar solvents. Ab initio calculations have proven to be a valuable tool for predicting relevant molecular structure and molecular parameters in the intermolecular interactions. Copyright © 2008 John Wiley & Sons, Ltd.