CHIH-DFT determination of the reactivity sites of the antiparasitic drug megazol

被引：16
作者：
Flores-Holguín, N
Glossman-Mitnik, D
机构：
[1] CIMAV, NANOCOSMO, Chihuahua Chih 31109, Mexico
[2] CIMAV, PRINATEC, Chihuahua Chih 31109, Mexico
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 723卷 / 1-3期
关键词：
Chagas disease; sleeping sickness; electronegativity; hardness; Fukui functions; chemical reactivity;
D O I：
10.1016/j.theochem.2005.02.048
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
By using the CHIH-DFT (Density Functional Theory for Heterocyclic Systems) model chemistry, we have calculated some properties related to the reactive behavior, such as the electronegativity, E-HOMO, E-LUMO, gap energy, hardness, electron affinity and ionization potential, as well as the chemically active sites indicated by Fukui functions of the megazol molecule, an antiparasitic drug particularly effective against trypanosomes. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：231 / 234
页数：4
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