AM1 STUDY OF GROUND-STATE INTRAMOLECULAR PROTON-TRANSFER REACTION IN 2-(2'-HYDROXY-5'-METHYL-PHENYL)BENZOTRIAZOLE AND 2-(2'-HYDROXY-PHENYL)BENZOTRIAZOLE

被引：0
|
作者：
ENCHEV, V
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 107卷 / 1-2期
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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 activation parameters for ground state intramolecular proton transfer reactions of 2-(2'-hydroxy-5'-methylphenyl)benzotriazole (TIN) and 2-(2'-hydroxyphenyl)benzotriazole (HPB) are calculated by means of the AM1 method. It is shown that the rate constants of these reactions calculated by the Eiring equation suffer a small variation when the entropy term is taken into account. The AM1 calculated structural parameters for the enol tautomer of TIN are compared with the available X-ray experimental data.
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页码：63 / 66
页数：4
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