The electronic structure of some acyl azides: cyclic-open tautomerism

被引：12

作者：

Abu-Eittah, RH ^{[1
]}

Moustafa, H ^{[1
]}

Al-Omar, AM ^{[1
]}

机构：

[1] Cairo Univ, Fac Sci, Dept Chem, Giza, Egypt

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(99)01331-7

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：

Ab initio molecular orbital calculations including correlation interaction have been performed on formoyl, thioformoyl and acetyl azides using fairly large basis sets. The structural and energetic parameters were calculated at optimized geometry. Cyclic-open tautomerism has been theoretically investigated and the results showed that formoyl azide and acetyl azide are more stable than the corresponding cyclic conformers, oxatriazoles, whereas 1,3,3,4-thiatriazole is more stable than thioformoyl azide. The process of cyclic --> open conversion of the studied compounds was investigated theoretically and the energy of activation of such process was calculated. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：276 / 288

页数：13

共 33 条

[11] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].