PM3 conformational study of some cephalosporins. Comparison with other semiempirical methods

The equilibrium geometries and the potential energy surface of the conversion of the dihydrothiazine ring of four cephalosporins from the C2-up form to the S1-up form have been studied with the PM3 method. The results have been compared with those from previous semi-empirical calculations.

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1996-10, Vol.370 (1), p.1-10
Main Authors: Lambert, Alexandrine, Cartier, Alain
Format: Article
Language:English
Subjects:
Cephalosporin
Chemical Sciences
Lactam
Molecular modelling
or physical chemistry
PM3
Semiempirical method
Theoretical and
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Description
Summary:The equilibrium geometries and the potential energy surface of the conversion of the dihydrothiazine ring of four cephalosporins from the C2-up form to the S1-up form have been studied with the PM3 method. The results have been compared with those from previous semi-empirical calculations.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)04675-1