Semiempirical gas phase study on tautomerizm of 2-hydroxy amino and mercapto benzimidazoles

被引：9

作者：

Açikkalp, E ^{[1
]}

Yildiz, K ^{[1
]}

Yarligan, S ^{[1
]}

Ögretir, C ^{[1
]}

机构：

[1] Osmangazi Univ, Fac Arts & Sci, Dept Chem, Eskisehir, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 536卷 / 2-3期

关键词：

benzimidazole; semiempirical calculation; tautomerism; gas phase;

D O I：

10.1016/S0166-1280(00)00620-5

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：

The geometries. relative stabilities, proton affinities and ionization properties of some 2-substituted benzimizadole derivatives and their tired forms. (i.e. model compounds in which proton migration is eliminated) were calculated with full geometry optimization using AM1, PM3. MNDO and MINDO/3 methods in gas phase. It was established that AM1 method correlates better with experimental data than that of PM3, MNDO. and MINDO/3 methods. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：155 / 160

页数：6

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