Theoretical conformational study of 1,2,4-trioxane molecule and its halogenated derivatives

被引：1
|
作者：
Jorge, N
Gómez-Vara, ME
Cafferata, LFR
Castro, EA
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina
[2] UNNE, Fac Ciencias Exactas, FACENA, Area Fisicoquim, RA-3400 Corrientes, Argentina
[3] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, Lab LADECOR, RA-1900 La Plata, Argentina
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 530卷 / 1-2期
关键词：
1,2,4-trioxane; conformational study; molecular orbital method;
D O I：
10.1016/S0166-1280(00)00321-3
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：
A conformational study of 1,2,4-trioxane molecule and several halogenated derivatives was performed via the AM 1 and PM3 semiempirical molecular orbital methods. Results are analyzed in a comparative fashion and discussed considering available experimental data. Different factors determining molecular stability of preferred conformations are pointed out in order to explain their respective contributions. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：137 / 147
页数：11
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