Theoretical evidence for a new kind of intramolecular dihydrogen bond

被引：53
作者：
Grabowski, SJ [1 ]
机构：
[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland
来源：
CHEMICAL PHYSICS LETTERS | 2000年 / 327卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(00)00873-3
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：
A new kind of hydrogen bonding is proposed. It is a pi-electron delocalization-assisted intramolecular dihydrogen bond. This bond is similar to the resonance-assisted hydrogen bonding investigated extensively by Gilli and co-workers (J. Am. Chem. Sec. 111 (1989) 1023). HF and MP2 calculations with 6-311 + + G(d,p), 6-311 + + G(2d,2p) and 6-311 + + G(3d,3p) basis sets have been performed in this study on boron molecules for which intramolecular dihydrogen bonds exist. The atoms-in-molecules theory of Bader is also applied to study these systems. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：203 / 208
页数：6
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