Theoretical study of the excited-state proton-transfer threshold in 1-naphthol-ammonia complexes

被引：14

作者：

Siebrand, W ^{[1
]}

Zgierski, MZ ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00111-1

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：

To help resolve the controversy about the number of ammonia molecules needed to achieve excited-state proton transfer in l-naphthol-ammonia complexes in the vapour phase, we report the results of ab initio calculations on the structure and energy of complexes with three and four ammonias. Our results indicate that at least four ammonias are needed to produce a stable excited ammonium naphtholate conformer. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：153 / 160

页数：8

共 14 条

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Siebrand, W ;

Zgierski, MZ ;

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