Dihydrogen bond and X-H•••σ interaction as sub-classes of hydrogen bond

被引：46

作者：

Grabowski, Slawomir J. ^{[1
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,3
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机构：

[1] Univ Basque Country UPV EHU, Fac Chem, Donostia San Sebastian 20080, Spain

[2] Donostia Int Phys Ctr DIPC, Donostia San Sebastian 20080, Spain

[3] Basque Fdn Sci, IKERBASQUE, Bilbao 48011, Spain

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2013年 / 26卷 / 06期

关键词：

dihydrogen bond; hydrogen bond; X-H center dot center dot center dot sigma interaction; X-H center dot center dot center dot pi interaction; INTERACTIONS AB-INITIO; ROTATIONAL SPECTRUM; INFRARED-SPECTRUM; MOLECULAR-STRUCTURE; INTERACTION ENERGY; ACETYLENE-HF; SPECTROSCOPY; COMPLEXES; CHARACTER; COVALENT;

D O I：

10.1002/poc.3109

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Dihydrogen bond (DHB) and XH...sigma interaction are discussed and compared here. Both interactions possess numerous characteristics of the hydrogen bond (HB). The Natural Bond Orbitals method results show that sigma sigma* is the most important interaction connected with the electron charge transfer from the Lewis base to the Lewis acid for the DHB as well as for the XH...sigma HB. However, there are distinct differences between these interactions, and this is evident from the analysis based on the Quantum Theory of Atoms in Molecules as well as from the decomposition of the energy of interaction. The XH... interaction is also discussed here since it possesses few characteristics typical for the XH...sigma interaction and not for the DHB. Copyright (c) 2013 John Wiley & Sons, Ltd.

引用

页码：452 / 459

页数：8

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