Is there an O-H•••C hydrogen bond in the cation of cis o-cresol?

被引：4
|
作者：
Vank, JC
Jensen, SJK
Tang, TH
Csizmadia, IG
机构：
[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark
[2] Univ Toronto, Lash Miller Chem Labs, Toronto, ON M5S 1A1, Canada
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 537卷
关键词：
cresol conformers; neutral and cationic o-cresol; O-H center dot center dot center dot C3-hydrogen bond; ab initio and DFT computations;
D O I：
10.1016/S0166-1280(00)00676-X
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：
Ab initio and DFT geometry optimization, followed by the application of Bader's theory atoms in molecules (AIM) have been applied to probe the proposed O-H . . . C3- hydrogen bond in cir o-cresol. No evidence was found to support the presence of such novel type hydrogen bond. It is concluded that the observed ir frequency shift (25 cm(-1)) should be explained by some other means. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：189 / 192
页数：4
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