Novel oxorhenium complexes with 2-(2′-hydoxy-5′-methylphenyl)benzotriazolato ligand. X-ray studies, spectroscopic characterization and DFT calculations

被引：16

作者：

Machura, B. ^{[1
]}

Wolff, M. ^{[1
]}

Kruszynski, R. ^{[2
]}

Kusz, J. ^{[3
]}

机构：

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

来源：

POLYHEDRON | 2009年 / 28卷 / 07期

关键词：

Rhenium oxo complexes; 2-(2 '-Hydoxy-5 '-methylphenyl)benzotriazole; X-ray and electronic structure; DFT calculations; NBO analysis; 8-QUINOLINOLATO LIGAND; TRANSITION-METALS; TECHNETIUM; OXO;

D O I：

10.1016/j.poly.2009.02.002

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The [ReOCl2(hmpbta)(AsPh3)(1)] center dot MeCN, [ReOBr2(hmpbta)(AsPh3)] center dot MeCN, [ReOCl2(hmpbta)(PPh3)]MeCN, [ReOBr2(hmPbta)(PPh3)] center dot MeCN, and [ReBr2(hmpbta)(PPh3)] center dot MeCN complexes have been prepared in the reactions of [ReOX3(EPh3)(2)] (X = Cl, Br; E = P, As) with 2-(2'-hydoxy-5'-methylphenyl)benzotriazole in molar ratio 1:1. All the compounds were structurally and spectroscopically characterized. The electronic structure of [ReOCl2(hmpbta)(AsPh3)} has been calculated with the density functional theory (DFT) method. The TDDFT/PCM calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase, and the UV-Vis spectrum of [ReOCl2(hmpbta)(AsPh3)] has been discussed on this basis. The paper reports also X-ray structure and DFT calculations for the disubstituted [ReOCl(hmpbta)(2)] chelate. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：1211 / 1220

页数：10

共 35 条

[1]

[Anonymous], **DROPPED REF**

[2]

[Anonymous], **DROPPED REF**

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4]

Blower P, 2006, DALTON T, P1705, DOI 10.1039/b516860k

[5] UV stabilizers bonded to transition metals: Synthesis and X-ray structure of 2-(2'-hydroxyphenyl)benzotriazole-oxovanadium(IV) and -dioxomolybdenum(VI) complexes [J].

Carofiglio, T ;

Solari, E ;

Floriani, C ;

ChiesiVilla, A ;

Rizzoli, C .

POLYHEDRON, 1996, 15 (24) :4435-4440

[6]

Casida M., 1996, Recent Developments and Applications in Modern Density Functional Theory, V4

[7]

Chermette H., 1998, COORDIN CHEM REV, V699, P178

[8] Synthesis, structural characterization and catalytic properties of a novel monomeric rhenium(V)methyl(oxo)bis(η2-picolinato) complex:: [CH3Re(O)(pic)2] [J].

Deloffre, A ;

Halut, S ;

Salles, L ;

Brégeault, JM ;

Gregorio, JR ;

Denise, B ;

Rudler, H .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1999, (17) :2897-2898

[9]

Desiraju G. R., 1999, The Weak Hydrogen Bond in Structural Chemistry and Biology

[10]

Dilworth JR, 1998, CHEM SOC REV, V27, P43

← 1 2 3 4 →