Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [Re(CO)3L3Cl] (L=1,2,4-triazolo-[1,5-a]pyrimidine)

被引：8

作者：

Machura, B. ^{[1
]}

Jaworska, M. ^{[2
]}

Lodowski, P. ^{[2
]}

Kusz, J. ^{[3
]}

Kruszynski, R. ^{[4
]}

Mazurak, Z. ^{[5
]}

机构：

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

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

[3] Silesian Univ, Inst Phys, PL-40006 Katowice, Poland

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

[5] Polish Acad Sci, Ctr Polymer Chem, PL-41819 Zabrze, Poland

来源：

POLYHEDRON | 2009年 / 28卷 / 13期

关键词：

Rhenium(I) carbonyl complexes; 1,2,4-Triazolo-[1,5-a]pyrimidine; X-ray structure; Absorption and emission spectra; DFT and TDDFT calculations; MOLECULAR-ORBITAL METHODS; EXCITED-STATE; BASIS-SETS; AB-INITIO; METAL-COMPLEXES; RHENIUM; ENERGY;

D O I：

10.1016/j.poly.2009.05.025

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 novel tricarbonyl complex - fac-[Re(CO)(3)(tp)(2)Cl] (tp = 1,2,4-triazolo-[1,5-a]pyrimidine). The compound has been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The absorption and emission spectra of the complex have been discussed on the basis of DFT and time-dependent (TD)DFT calculations. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2571 / 2578

页数：8

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