Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations.

Jidong Wang, Mingmin Ren, Shui Wang, Yixin Qu

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 78(3) , 1126-32, (2011)

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Abstract

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of o-chlorotoluene (OCT), m-chlorotoluene (MCT) and p-chlorotoluene (PCT) are presented. The vibrational frequencies of these compounds were obtained theoretically by ab initio HF and DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometries and were compared with Fourier transform infrared (FTIR) in the region of 400-4000 cm(-1) and with Raman spectra in the region of 100-4000 cm(-1). Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried out. The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values.Copyright © 2010 Elsevier B.V. All rights reserved.