CH/π interactions of π-system of acetylacetonato chelate ring:: Comparison of CH/π interactions of Ni(II)-acetylacetonato chelate and benzene rings

被引：20

作者：

Milcic, Milos K. ^{[1
]}

Medakovic, Vesna B. ^{[1
]}

Zaric, Snezana D. ^{[1
]}

机构：

[1] Univ Belgrade, Dept Chem, Belgrade 11001, Serbia

来源：

INORGANICA CHIMICA ACTA | 2006年 / 359卷 / 13期

关键词：

CH/pi interaction; DFT; MP2; chelate;

D O I：

10.1016/j.ica.2006.06.022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：4427 / 4430

页数：4