Theoretical ab initio study of anion-π interactions in inorganic rings

被引：17

作者：

Bauza, Antonio ^{[1
]}

Quinonero, David ^{[1
]}

Deya, Pere M. ^{[1
]}

Frontera, Antonio ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, Palma De Mallorca 07122, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 530卷

关键词：

CATION-PI; AROMATIC RINGS; BORAZINE; RECOGNITION; CHEMISTRY; DENSITY; BORON;

D O I：

10.1016/j.cplett.2012.01.079

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：

Complexes of anions with several six-membered inorganic rings with more or less aromatic character have been optimized at the RI-MP2/aug-cc-pVDZ level of theory. The rings studied are hexazine (N-6), boroxine (B3O3H3), borazine (B3N3H6), 1,3,5,2,4,6-triazatriborinine (B3N3) ring, and borthiin (B3S3H3). The anion-pi complexes are energetically favorable and the interaction has been characterized by means of the Bader's theory of 'atoms-in-molecules' and partitioning the energy using the SAPT method. Experimental evidence of the importance of this interaction in some inorganic rings has been obtained from the Cambridge Structural Database. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：145 / 150

页数：6

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