Conformational analysis of some unsymmetrically substituted 1,4-dihydropyridines
作者： Hamid Reza Memarian , Hassan Sabzyan , Masumeh Abdoli-Senejani , None
DOI: 10.1016/J.THEOCHEM.2007.02.020
关键词:
摘要: Abstract Semi-empirical PM3 and density functional theory (DFT) B3LYP with 6-31G 6-31++G∗∗ basis sets methods are used to obtain the equilibrium structures of some symmetrical unsymmetrically substituted 1,4-dihydropyridines (DHPs), including position aryl group conformation respect ester acetyl groups deviation DHP ring from planarity. Comparative heats formation these compounds were also investigated. In addition, optimum have been compared those 3,5-diacetyl-l,4-dihydropyridines 1,4-dihydropyridine-3,5-diesters elucidate effect carboethoxy in 3- 5-positions on 1,4-DHPs. Based B3LYP/6-31G optimized structures, natural bond orbitals (NBO) charges calculated analyzed for unsymmetrical We finally obtained conformational rules terms natures positions substituents ring.
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