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

✍ Scribed by Berta Fernández; Luís Carballiera; Miguel A. Ríos

• Publisher: Wiley (John Wiley & Sons)
• Year: 1992
• Tongue: English
• Weight: 574 KB
• Volume: 32
• Category: Article
• ISSN: 0006-3525
• DOI: 10.1002/bip.360320112

✦ Synopsis

The structures of 7-0x0-1-azabicyclo [ 3.2.01 heptane and its 4-oxa, 3-ethylene-4-oxa, and 3-ethylene-6-methyl-4-oxa derivatives, and of 8-0x0-1-azabicyclo [ 4.2.01 octane and its 5oxa derivative, were studied by ah 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 related to B-lactamase inhibitor capability.