GROUND AND EXCITED-STATE INTRAMOLECULAR PROTON-TRANSFER IN OCCNN RING

被引：23

作者：

DUAN, XF

SCHEINER, S

机构：

[1] Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 1-2期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)85602-K

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：

Molecular orbital calculations reveal that the keto tautomer of HOCHCHNHNCH2, unlike the enol, does not represent a minimum in the ground state proton transfer potential. Excitation to the first excited singlet or triplet state leads to a rapid and barrierless transfer to the keto which becomes strongly preferred. Similar conclusions apply to a larger system with a full aromatic ring appended.

引用

收藏

页码：36 / 44

页数：9

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