REACTIVITY OF BIOLOGICALLY IMPORTANT REDUCED PYRIDINES .8. A SEMIEMPIRICAL (AM1) STUDY OF THE OXIDATION OF 3-SUBSTITUTED-1-METHYL-1,4-DIHYDROPYRIDINES

被引：19

作者：

BREWSTER, ME

HUANG, MJ

KAMINSKI, JJ

POP, E

BODOR, N

机构：

[1] Center for Drug Discovery, College of Pharmacy, University of Florida, Gainsville, Florida

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期

关键词：

D O I：

10.1002/jcc.540121017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Significant linear correlations were observed between AMI-derived adiabatic, but not vertical, ionization potentials and the log of ferricyanide-mediated oxidation of 3-substituted-1-methyl-1,4-dihydropyridines. This result is consistent with a rate-determining electron loss in the reaction sequence and suggests molecular relaxation subsequent to the initial electron transfer. In addition, useful relationships were generated between oxidation rate and absolute electronegativity, a parameter derived from hard-soft acid-base theory.

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页码：1278 / 1282

页数：5

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