Conformation of 1,4-dihydropyridine--planar or boat-like?
The geometry of the 1,4-dihydropyridine molecule was completely optimized employing three different ab initio basis sets (6-31 G*, 4-31G, 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.
Hofmann
H J
HJ
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy.
Cimiraglia
R
R
D004095:Dihydropyridines; D008968:Molecular Conformation; D015394:Molecular Structure
D004095:Dihydropyridines; C038806:1,4-dihydropyridine