Synthesis, crystal, molecular and electronic structure of [ReOCl3(phen)] and [ReCl2(phen)(PPh3)2](ReO4) complexes

被引：19

作者：

Machura, B.

Kruszynski, R.

Jaworska, M.

Klak, J.

Mrozinski, J.

机构：

[1] Univ Silesia, Inst Chem, Dept Inorgan & Radiat Chem, PL-40006 Katowice, Poland

[2] Lodz Univ Technol, Inst Gen & Ecol Chem, Dept Xray Crystallog & Crystal Chem, PL-90924 Lodz, Poland

[3] Univ Silesia, Inst Chem, Dept Theoret Chem, PL-40006 Katowice, Poland

[4] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

POLYHEDRON | 2006年 / 25卷 / 13期

关键词：

rhenium oxo complexes; phenanthroline; X-ray structure; DFT calculations;

D O I：

10.1016/j.poly.2006.02.021

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The reactions of [ReOCl3(OAsPh3)(AsPh3)] and [ReOCl3(PPh3)(2)] with 1,10-phenanthroline (phen) have been examined and the complexes [ReOCl3(phen)] (1) and [ReCl2(phen)(PPh3)(2)](ReO4) (2) have been obtained. The crystal and molecular structures of 1 and 2 center dot 1/2H(2)O have been determined. The geometric parameters of 1 and 2 have been examined with the density functional theory (DFT) method. The spin-allowed electronic transitions have been calculated with the time-dependent DFT method for [ReOCl3(phen)], [ReCl2(phen)(PPh3)(2)](+) cation and ReO4- anion, and the UV-Vis spectra of the title compounds have been discussed on this basis. (C) 2006 Elsevier Ltd. All rights reserved.

引用

页码：2537 / 2549

页数：13

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