Covalent character of three-center, two-electron systems -: C2H3+ and C2H5+

被引：14

作者：

Grabowski, Slawomir J. ^{[1
]}

机构：

[1] Univ Lodz, Dept Chem & Phys, PL-90236 Lodz, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 436卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.01.041

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：

MP2/6-311++G(3df,3pd) calculations were performed on C2H3+ and C2H5+ three-center, two electron (3c-2e) systems with T-shaped approach of proton to acetylene and ethylene, respectively. The Quantum Theory of Atoms in Molecules (QTAIM) was applied to analyze these moieties. It was found that H+ ... pi interactions in C2H3+ and C2H3+ possess the characteristics typical for covalent bonds. Two complexes: C2H5+ ... C2H2 and C2H3+...H-2 were also considered where C(2)H(5)(+)and C2H3+ act as proton donating systems while C2H2 and H-2 as proton acceptors, respectively - these complexes possess the characteristics of H-bonded species. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：63 / 67

页数：5

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