Cation-π interactions: Complexes of guanidinium and simple aromatic systems

被引：31

作者：

Blanco, Fernando ^{[2
]}

Kelly, Brendan ^{[1
]}

Alkorta, Ibon ^{[3
]}

Rozas, Isabel ^{[1
]}

Elguero, Jose ^{[3
]}

机构：

[1] Univ Dublin, Sch Chem, Trinity Coll, Dublin 2, Ireland

[2] Univ Dublin, Mol Design Grp, Sch Biochem & Immunol, Trinity Coll, Dublin 2, Ireland

[3] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 511卷 / 1-3期

关键词：

ELECTRON-DENSITY DISTRIBUTION; MOLECULAR-ORBITAL METHODS; HYDROGEN-BONDS; RECOGNITION; NONCOVALENT; ENERGIES; DIMERS; ATOMS;

D O I：

10.1016/j.cplett.2011.06.012

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：

We have theoretically studied, in gas phase and using PCM-water solvation, the complexes established by the biologically relevant guanidinium cation and simple aromatic systems (benzene, naphthalene and pyridine). In gas phase only hydrogen bonded complexes were obtained, whereas using PCM-water different cation-pi complexes for the three aromatic systems were found. The interactions established within these complexes have been analyzed by means of the atoms in molecules and natural bond orbital approaches. Finally, experimental evidence of the cation-pi interactions created by guanidinium was found in the crystal structure of N-(5-methylpyridin-2-yl)guanidinium chloride, which was also theoretically analyzed. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：129 / 134

页数：6

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