The geometry of the 1,4-dihydropyridine molecule was completely optimized employing three different ab initio basis sets (6–31 G*, 4–31 G, STO—3G). The most reliable 6–31G* basis set provides a very flat boat conformation which may easily undergo defolding to a planar ring arrangement. This result is discussed with respect to enzymatic redox cofactors and the pharmacological activity of dihydropyridine calcium antagonists.
Conformation of 1,4-dihydropyridine - planar or boat-like?
CIMIRAGLIA, Renzo
1988
Abstract
The geometry of the 1,4-dihydropyridine molecule was completely optimized employing three different ab initio basis sets (6–31 G*, 4–31 G, STO—3G). The most reliable 6–31G* basis set provides a very flat boat conformation which may easily undergo defolding to a planar ring arrangement. This result is discussed with respect to enzymatic redox cofactors and the pharmacological activity of dihydropyridine calcium antagonists.File in questo prodotto:
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