MP2 study of cation-(π)n-π interactions (n=1-4)

被引：44
|
作者：
Frontera, Antonio
Quinonero, David
Garau, Carolina
Costa, Antoni
Ballester, Pablo
Deya, Pere M.
机构：
[1] Univ Illes Balears, Dept Chem, Palma de Mallorca 07122, Spain
[2] ICREA, Tarragona 43009, Spain
[3] Inst Chem Res Catalonia ICIQ, Tarragona 43009, Spain
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 30期
关键词：
D O I：
10.1021/jp062176e
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：
Ab initio calculations at the MP2(full)/6-31++ G**, RI-MP2(full)/6-31++G**, and RI-MP2(full)/6-311++G(2d, 2p) levels of theory demonstrate important synergic effects between two noncovalent interactions that involve aromatic rings, that is, cation-pi and pi-pi interactions. The presence of a cation interacting with the pi cloud of an aromatic ring favors the face-to-face stacking interaction with additional aromatic rings. This effect is extended in the space up to five stacked aromatic rings.
引用
收藏
页码：9307 / 9309
页数：3
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