Title
An ab initio 4-21G gradient study of clavulanic acidAn ab initio 4-21G gradient study of clavulanic acid
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Structural chemistry group
Publication type
article
Publication
Deerfield Beach, Fla,
Subject
Chemistry
Source (journal)
Structural chemistry. - Deerfield Beach, Fla
Volume/pages
3(1992):5, p. 321-327
ISSN
1040-0400
ISI
A1992JY04500003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The structure of five conformations of the beta-lactamase inhibitor clavulanic acid have been optimized using ab initio gradient methods at the 4-21G level. The conformations of lowest energy possess an intramolecular H bond and also have the lowest pyramidization of N1. Different side-chain conformations lead to (i) differences in anomeric interactions and variations of the hydroxyethylidene geometry and (ii) changes in the geometry of the ring skeleton, which are smaller in the four- than in the five-membered ring.
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