Vibrational, conformational and electronic structure investigations of 伪,伪鈥?dibromo-o-xylene, 伪,伪鈥?dibromo-m-xylene and 伪,伪鈥?dibromo-p-xylene

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• 作者：V. Arjunan^a ; ^{varjunftir@yahoo.com} ; I. Saravanan^b ; C.V. Mythili^c ; K. Balakrishnan^d ; S. Mohan^e
• 关键词：伪 ; 伪&prime ; -Dibromo-o-xylene ; 伪 ; 伪&prime ; -Dibromo-m-xylene ; 伪 ; 伪&prime ; -Dibromo-p-xylene ; DFT ; FTIR ; FT-Raman
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：June, 2012
• 卷：91
• 期：Complete
• 页码：166-177
• 文件大小：950 K

摘要

The Fourier transform infrared (FTIR) and FT-Raman spectra of 伪,伪鈥?dibromo-o-xylene (DBOX), 伪,伪鈥?dibromo-m-xylene (DBMX) and 伪,伪鈥?dibromo-p-xylene (DBPX) of the configuration BrCH₂C₆H₄CH₂Br have been recorded in the range 4000-400 and 4000-100 cm^鈭?, respectively. The conformational analysis of these compounds was performed. The complete vibrational assignment and analysis of the fundamental modes of the most stable conformer of the compounds were carried out using the experimental FTIR and FT-Raman data, and quantum mechanical studies. The observed vibrational frequencies were compared with the wavenumbers derived theoretically for the optimized geometry of the compounds from the DFT-B3LYP gradient calculations employing the standard 6-31G**, high level 6-311++G** and cc-pVTZ basis sets. The structural parameters and vibrational wavenumbers obtained from the DFT method are in good agreement with the experimental data. The potential energy distributions of the fundamental modes were also calculated with DFT force fields utilizing Wilson's FG matrix method. The effect of CH₂Br group on the skeletal vibrations has been discussed.