Theoretical and vibrational spectroscopic studies on binary mixture of o-chlorobenzaldehyde

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 (c) 2008 John Wiley & Sons, Ltd.