Spin density distribution in oxamato-type transition metal complexes

被引：9

作者：

Braeuer, Bjoern

Rueffer, Tobias

Kirmse, Reinhard

Griebel, Jan

Weigend, Florian

Salvan, Georgeta

机构：

[1] Tech Univ Chemnitz, Inst Phys, D-09126 Chemnitz, Germany

[2] Tech Univ Chemnitz, Inst Chem, D-09107 Chemnitz, Germany

[3] Univ Leipzig, Fac Chem & Mineral, D-04103 Leipzig, Germany

[4] Forschungszentrum Karlsruhe, Inst Nanotechnol, D-76021 Karlsruhe, Germany

来源：

POLYHEDRON | 2007年 / 26卷 / 9-11期

关键词：

spin density; EPR; DFT; copper oxamato complexes;

D O I：

10.1016/j.poly.2006.09.075

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The spin density distribution of the paramagnetic [(Bu4N)-Bu-n](2)[Cu(dana)] dana = N,N'-(naphthalene-2,3-diyl)-bis(oxamato) has been derived from angular dependent electron paramagnetic resonance measurements at room temperature. The results indicate a noticeable spin density transfer from the central metal to the coordinated N and 0 atoms. Quantum chemical studies using density functional theory reinforce the results. (c) 2006 Elsevier Ltd. All rights reserved.

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页码：1773 / 1775

页数：3

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