| Vibrational spectroscopic (FTIR and FTRaman) investigation using ab initio (HF) and DFT (LSDA and B3LYP) analysis on the structure of Toluic acid. | |
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MedLine Citation:
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PMID: 21273116 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The FTRaman and FTIR spectra for Toluic acid (TA) have been recorded in the region 4000-100cm(-1) and compared with the harmonic vibrational frequencies calculated using HF/DFT (LSDA and B3LYP) method BY employing 6-311G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by HF and DFT (LSDA/B3LYP) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values for benzoic acid and some substituted benzoic acids. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from HF and DFT. The scaled vibrational frequencies at B3LYP/6-311G (d, p) seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra. Some of the vibrational frequencies of the TA are effected upon profusely with the methyl substitutions in comparison to benzoic acid and these differences are interpreted. |
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Authors:
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P David Suresh Babu; S Periandy; S Ramalingam |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-1-12 |
Journal Detail:
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Title: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Volume: - ISSN: 1873-3557 ISO Abbreviation: - Publication Date: 2011 Jan |
Date Detail:
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Created Date: 2011-1-28 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9602533 Medline TA: Spectrochim Acta A Mol Biomol Spectrosc Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved. |
Affiliation:
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Wyckoff Junior College, Muttathur, Villupuram, Tamilnadu, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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