From subtle to substantial:: Role of metal ions on π-π interactions

被引：89

作者：

Reddy, AS ^{[1
]}

Vijay, D ^{[1
]}

Sastry, GM ^{[1
]}

Sastry, GN ^{[1
]}

机构：

[1] Indian Inst Chem Technol, Mol Modeling Grp, Hyderabad 500007, Andhra Pradesh, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 06期

关键词：

D O I：

10.1021/jp060018h

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：

Quantum chemistry calculations reveal that the subtle pi-pi interactions. usually in the range 2-4 kcal/mol, will become substantially significant, from 6 to 17 kcal/mol, in the presence of metal ion. The metal ions have higher affinity toward pi-pi dimer compared to a single pi-moiety. Considering the widespread occurrence of cation-pi-pi motifs in chemistry and biology, as evident from the database analysis, we propose that the two key noncovalent forces, which govern the macromolecular structure. cation-pi and pi-pi, work in concert.

引用

页码：2479 / 2481

页数：3

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