A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

被引：2
|
作者：
Pena-Gallego, Angeles [1 ]
Rodriguez-Otero, Jesus [1 ]
Cabaleiro-Lago, Enrique M. [2 ]
机构：
[1] Univ Santiago de Compostela, Fac Quim, Dept Quim Fis, Santiago De Compostela 15782, Spain
[2] Univ Santiago de Compostela, Fac Ciencias, Dept Quim Fis, Lugo 27002, Spain
来源：
JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 02期
关键词：
Aromaticity; Cation-pi interactions; DFT calculations; Magnetic properties; MP2; calculations; Phospholes; CATION-PI INTERACTIONS; AMINO-ACIDS; ORGANIC-CHEMISTRY; NA+; K+; BINDING; PHENYLALANINE; COMPETITION; REDUCTION;
D O I：
10.1007/s00894-011-1107-3
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
This work is focused in three topical subjects: intermolecular interactions, metal ions, and aromaticity. A comprehensive MP2/6-31 + G* and B3LYP/6-31 + G* study of the influence of cation-pi interactions on the aromatic character of phosphole was conducted. For this purpose, the structures of complexes were optimized at both theoretical level and different magnetic properties were evaluated. The main conclusion is the increase of the aromatic character of the phosphole when complexes with Li+, Be2+, and Al3+ are formed.
引用
收藏
页码：765 / 770
页数：6
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