Conformation and charge distribution of bicyclic beta-lactams: structure-activity relationships
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B Fernández1, L Carballeira, M A Ríos
1Departamento de Química Física, Facultad de Química, Santiago de Compostela, Spain.
Biopolymers
|January 1, 1992
Abstract:
The 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 are interpreted in terms of structural trends related to beta-lactamase inhibitor capability.