| Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations. | |
| | |
MedLine Citation:
|
PMID: 20943432 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
|
The FT-Raman and FT-IR spectra for benzenesulfonic acid methyl ester (BSAME) have been recorded in the region 4000-100 cm(-1) and compared with the harmonic vibrational frequencies calculated using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) method by employing 6-311G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values for sulfonic acid and some substituted sulfonic acids. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from DFT. The scaled vibrational frequencies at LSDA/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 sulfonic acid are effected upon profusely with the methyl substitution in comparison to benzene sulfonamide and these differences are interpreted. |
| | |
Authors:
|
P David Suresh Babu; S Periandy; S Mohan; S Ramalingam; B G Jayaprakash |
Publication Detail:
|
Type: Journal Article Date: 2010-09-17 |
Journal Detail:
|
Title: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Volume: 78 ISSN: 1873-3557 ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Publication Date: 2011 Jan |
Date Detail:
|
Created Date: 2010-12-27 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 9602533 Medline TA: Spectrochim Acta A Mol Biomol Spectrosc Country: England |
Other Details:
|
Languages: eng Pagination: 168-78 Citation Subset: IM |
Copyright Information:
|
Copyright © 2010 Elsevier B.V. All rights reserved. |
Affiliation:
|
Wyckoff Junior College, Muttathur, Villupuram, Tamilnadu, India. davidsureshbabu@yahoo.com |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: First fluorescence spectroscopic investigation of Am(III) complexation with an organic carboxylic li...
Next Document: Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostati...