The synthesis, spectroscopic characterisation, crystal and molecular structure of the [ReCl3(NO)(OPPh3)(pyz)] complex.: DFT calculations for [ReCl3(NO)(OPPh3)(pyz)] and [ReCl3(NO)(OPPh3) (PPh3)]

被引：7

作者：

Machura, B

Jaworska, M

Kruszynski, R

机构：

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

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

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

来源：

POLYHEDRON | 2005年 / 24卷 / 02期

关键词：

rhenium nitrosyl complexes; pyrazine; X-ray structure; DFT and TDDFT calculations;

D O I：

10.1016/j.poly.2004.11.024

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A new rhenium nitrosyl - [ReCl3(NO)(OPPh3)(pyz)] - has been obtained by two different routes: (i) in the substitution reaction of [ReCl(NO)(OPPh3)(PPh3)] with pyrazine, and (ii) in the nitrosylation reaction of [ReOCl3(PPh3)(2)] by gaseous nitric oxide in the presence of an excess of pyrazine. The crystal, molecular and electronic structure of the [ReCl3(NO)(OPPh3)(pyz)] complex has been determined. The geometric parameters of [ReCl3(NO)(OPPh3)(pyz)] have been examined using the density functional theory (DFT) method. The UV-Vis spectrum of the pyrazine complex has been interpreted on the basis of the electronic transitions of [ReCl3(NO)(OPPh3)(pyz)] calculated with the time-dependent DFT method (TDDFT). The paper also includes the results of the DFT and TDDFT calculations for [ReCl3(NO)(OPPh3)(PPh3)]. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：267 / 279

页数：13

共 56 条

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