Theoretical study: Electronic structure and receptor interaction of four type bis-1,4-dihydropyridine molecules
作者： G. Iván Vázquez Cisneros , José M. Vásquez-Pérez , Julián Cruz-Borbolla , Carlos Z. Gómez-Castro , M. Inés Nicolás-Vázquez
DOI: 10.1016/J.COMPTC.2017.11.012
关键词: Reactivity (chemistry) 、 Electronic structure 、 Chemistry 、 Ring (chemistry) 、 HOMO/LUMO 、 Substituent 、 Molecule 、 Dihydropyridine 、 Ab initio 、 Crystallography
摘要: The structure of four type bis-1, 4-dihydropyridine molecules was completely optimized employing semiempirical (PM3), ab initio (HF/3-21G (d), B3LYP/6-31G (d) and B3LYP/6 …
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