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Conformation and charge distribution of bicyclic β‐lactams: Structure–activity relationships

 

作者: Berta Fernández,   Luís Carballiera,   Miguel A. Ríos,  

 

期刊: Biopolymers  (WILEY Available online 1992)
卷期: Volume 32, issue 1  

页码: 97-106

 

ISSN:0006-3525

 

年代: 1992

 

DOI:10.1002/bip.360320112

 

出版商: Wiley Subscription Services, Inc., A Wiley Company

 

数据来源: WILEY

 

摘要:

AbstractThe structures of 7‐oxo‐1‐azabicyclo[3.2.0] heptane and its 4‐oxa, 3‐ethylene‐4‐oxa, and 3‐ethylene‐6‐methyl‐4‐oxa derivatives, and of 8‐oxo‐1‐azabicyclo[4.2.0]octane and its 5‐oxa derivative, were studied by ab initio methods. Conformations were refined without constraints using the 4‐21G and the 4‐21G* basis sets, and energies and charge distributions were improved by single‐point 6‐31G*/4‐21G* calculations. The results are interpreted in terms of structural trends re

 

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