Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2011-09-01

Quantum chemical studies of FT-IR and Raman spectra of methyl 2,5-dichlorobenzoate.

Xiaopeng Xuan, Cuiping Zhai

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 79(5) , 1663-8, (2011)

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Abstract

In this paper, experimental and theoretical studies on the molecular structure and vibrational spectra of methyl 2,5-dichlorobenzoate (MDCB) are presented. Fourier transform infrared and Raman spectra of the title molecule in the solid phase were recorded and analyzed. The geometrical parameters were calculated using DFT (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. The vibrational frequencies, infrared intensities and Raman scattering activities were also reported. The detailed assignments were given based on the total energy distribution of the vibrational modes, calculated with scaled quantum mechanics method. The observed and calculated frequencies are found to be in good agreement.Copyright © 2011 Elsevier B.V. All rights reserved.