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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Arjunan, V. Mohan, S. Mythili, C. V. Saravanan, I. Balakrishnan, K. |
| Description | Country affiliation: India Author Affiliation: Arjunan V ( Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. varjunftir@yahoo.com) |
| Abstract | The Fourier transform infrared (FTIR) and FT-Raman spectra of , '-dibromo-o-xylene (DBOX), , '-dibromo-m-xylene (DBMX) and , '-dibromo-p-xylene (DBPX) of the configuration BrCH(2)C(6)H(4)CH(2)Br have been recorded in the range 4000-400 and 4000-100 cm(-1), 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 -CH(2)Br group on the skeletal vibrations has been discussed. |
| ISSN | 13861425 |
| Volume Number | 91 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-06-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Xylenes Chemistry Electrons Halogenation Methylation Molecular Conformation Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Thermodynamics Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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