Document Detail


Molecular structure and conformations of benzenesulfonamide: gas electron diffraction and quantum chemical calculations.
MedLine Citation:
PMID:  16599587     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The molecular structure and conformational properties of benzenesulfonamide, C6H5SO2NH2, were studied by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with different basis sets). The calculations predict the presence of two stable conformers with the NH2 group eclipsing or staggering the SO2 group. The eclipsed form is predicted to be favored by about 0.5 kcal/mol. According to GED, the saturated vapor over solid benzenesulfonamide at a temperature of 150(5) degrees C consists of the eclipsed conformer. The GED intensities, however, possess a very low sensitivity toward the vapor composition, and contributions of the anti conformer of up to 75% (at the 0.05 level of significance) or up to 55% (at the 0.25 level of significance) cannot be excluded. The molecule possesses C(sS) symmetry with the S-N bond perpendicular to the ring plane.
Authors:
Vjacheslav Petrov; Valentina Petrova; Georgiy V Girichev; Heinz Oberhammer; Nina I Giricheva; Sergey Ivanov
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  The Journal of organic chemistry     Volume:  71     ISSN:  0022-3263     ISO Abbreviation:  J. Org. Chem.     Publication Date:  2006 Apr 
Date Detail:
Created Date:  2006-04-07     Completed Date:  2007-05-09     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  2985193R     Medline TA:  J Org Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  2952-6     Citation Subset:  IM    
Affiliation:
Ivanovo State University, Ivanovo 153025, Russia.
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MeSH Terms
Descriptor/Qualifier:
Electrons*
Mass Spectrometry
Models, Molecular
Molecular Conformation
Sulfonamides / chemistry*
Chemical
Reg. No./Substance:
0/Sulfonamides; 98-10-2/benzenesulfonamide

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