A 3D interpenetrating supramolecular compound based on Cu ••• N weak coordination:: synthesis, crystal structure and DFT investigation

被引：3

作者：

Li, Jian ^{[1
]}

Li, Dongsheng ^{[1
]}

Tang, Long ^{[1
]}

Wu, Yapan ^{[1
]}

Wang, Wenliang ^{[2
]}

Wang, Yaoyu ^{[3
,4
]}

机构：

[1] Yanan Univ, Shaanxi Key Lab Chem React Engn, Dept Chem & Chem Engn, Yanan 716000, Peoples R China

[2] Shaanxi Normal Univ, Dept Chem & Mat Sci, Xian 710062, Peoples R China

[3] NW Univ Xian, Dept Chem, Xian 710069, Peoples R China

[4] NW Univ Xian, Shaanxi Key Lab Physicoinorgan Chem, Xian 710069, Peoples R China

来源：

JOURNAL OF COORDINATION CHEMISTRY | 2008年 / 61卷 / 18期

基金：

中国国家自然科学基金;

关键词：

Cu(II) compound; weak coordination interaction; interpenetration; DFT investigation;

D O I：

10.1080/00958970801989886

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A metal-organic hybrid compound, Cu[(pyc)(2)(4,4 '-bipy)]center dot H2O (pyc=pyridine-2-carboxylate, 4,4 '-bipy=4,4 '-bipyridine), has been hydrothermally synthesized and characterized by X-ray determination, IR and elemental analysis. The compound crystallizes in tetragonal, space group I4(1)/acd with a=24.797(2) angstrom, b=24.797(2) angstrom, C=14.811(2)angstrom, beta=90 degrees, V=9106.7(18) angstrom(3), C-22 H18N4O5Cu, Mr=481.94, Dc=1.406 g cm(-3), mu(Mo-K alpha)=0.999 mm(-3), F(000)=3952, Z=16, the final R=0.0712 and wR=0.1886 for 21727 observed reflections (I > 2 sigma). Compound 1 exhibits a three-dimensional interpenetrating network induced by weak Cu center dot center dot center dot N noncovalent interaction, C-H center dot center dot center dot pi and pi-pi interactions. Based on crystal data, quantum chemistry calculation at the DFT/B3LPY level was used to reveal the electronic structure of 1.

引用

页码：2916 / 2925

页数：10

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