Rhenium(V) oxocomplexes incorporating 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenolate ligand: X-ray studies, spectroscopic characterization and DFT calculations

被引：4

作者：

Machura, B. ^{[1
]}

Wolff, M. ^{[1
]}

Switlicka, A. ^{[1
]}

Gryca, I. ^{[1
]}

Nawrot, I. ^{[1
]}

Kruszynski, R. ^{[2
]}

机构：

[1] Univ Silesia, Inst Chem, Dept Crystallog, PL-40006 Katowice, Poland

[2] Tech Univ Lodz, Inst Gen & Ecol Chem, Dept X Ray Crystallog & Crystal Chem, PL-90924 Lodz, Poland

来源：

STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 04期

关键词：

Rhenium(V) oxo complexes; 2-(2H-benzotriazol-2-yl)-4; 6-Di-tert-pentylphenol; X-ray and electronic structure; DFT calculations; NBO analysis; OXYGEN-ATOM TRANSFER; OXORHENIUM COMPLEXES; 8-QUINOLINOLATO LIGAND; SPACER LENGTH; (REO)-O-V; DIPHOSPHINES; TECHNETIUM; CHEMISTRY; PRODUCTS;

D O I：

10.1007/s11224-011-9753-8

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Novel rhenium(V) oxocomplexes have been obtained in the reactions of [ReOX3(EPh3)(2)] (X = Cl, Br; E = P, As) with 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (HL). All the compounds were identified by elemental analysis IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure and spectroscopic features of [ReOBr2(L)(PPh3)] have been further investigated by means of the density functional theory (DFT) and time-dependent DFT methods. Additional information about binding in the title compounds has been obtained by NBO analysis.

引用

页码：765 / 774

页数：10

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