STUDY OF HYDROGEN-BONDING IN CARBOXYLIC-ACIDS BY THE MNDO/M METHOD

被引：8
|
作者：
BURES, M
BEZUS, J
机构：
来源：
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1994年 / 59卷 / 06期
关键词：
D O I：
10.1135/cccc19941251
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The semiempirical methods MNDO/M, AM1 and PM3 were applied to the study of hydrogen bonds in carboxylic acids. The calculated hydrogen bond lengths and enthalpies of dimerization were compared with experimental data. The AMI method fails to properly describe systems with strong hydrogen bonds. The PM3 method predicts the hydrogen bond lengths correctly but underestimates systematically the enthalpies of dimerization. MNDO/M appears to be a promising method for the treatment of association of carboxylic acids.
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页码：1251 / 1269
页数：19
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