Conformation of 1,4‐dihydropyridine — planar or boat‐like?
- 5 December 1988
- journal article
- Published by Wiley in FEBS Letters
- Vol. 241 (1-2) , 38-40
- https://doi.org/10.1016/0014-5793(88)81026-3
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.Keywords
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