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
收藏
页码：765 / 774
页数：10
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