Tricarbonyl rhenium(I) complex of benzothiazole - Synthesis, spectroscopic characterization, X-ray crystal structure and DFT calculations

被引：20

作者：

Machura, B. ^{[1
]}

Wolff, M. ^{[1
]}

Benoist, E. ^{[2
,3
]}

Coulais, Y. ^{[4
]}

机构：

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

[2] CNRS, SPCMIB, UMR 5068, Lab Synth & Physicochim Mol Interet Biol, F-31062 Toulouse 9, France

[3] Univ Toulouse, UPS, SPCMIB, Lab Synth & Physicochim Mol Interet Biol,UMR 5068, F-31062 Toulouse 9, France

[4] Fac Med Purpan, EA 3033, Lab Traceurs & Traitement Image, F-31062 Toulouse 9, France

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2013年 / 724卷

关键词：

Tricarbonyl rhenium(I) complex; Benzothiazole; X-ray crystal structure; DFT calculations; NBO analysis; COORDINATION CHEMISTRY; ANTIMICROBIAL ACTIVITY; BASIS-SETS; AB-INITIO; TECHNETIUM; LIGANDS;

D O I：

10.1016/j.jorganchem.2012.10.020

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The paper presents a combined experimental and computational study of a novel tricarbonyl rhenium(I) complex with benzothiazole ligand - [Re(CO)(3)(bt)(2)Cl]. The compound has been characterized by structural (single-crystal X-ray diffraction) and spectroscopic (IR, NMR, MS, UV-vis) methods. DFT and time-dependent DFT (TDDFT) calculations have been also carried out and the UV-vis spectrum of the complex has been discussed on this basis. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：82 / 87

页数：6

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