title: Conformation of 1,4-dihydropyridine--planar or boat-like?
abstract: 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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy.
authors.forename: H J
authors.initials: HJ
authors.lastname: Hofmann
authors.forename: R
authors.initials: R
authors.lastname: Cimiraglia
mesh_terms: D004095:Dihydropyridines; D008968:Molecular Conformation; D015394:Molecular Structure
chemical_list: D004095:Dihydropyridines; C038806:1,4-dihydropyridine