Synthesis, characterization and molecular structure of ruthenium complexes containing imidazole-2-carboxylic acid derivatives

被引：11

作者：

Malecki, J. G. ^{[1
]}

Maron, A. ^{[1
]}

机构：

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

来源：

POLYHEDRON | 2012年 / 40卷 / 01期

关键词：

Ruthenium complexes; Imidazole derivatives carboxylic acids; X-ray structure; Electronic structure; DFT calculations; Fluorescence; ELECTRONIC-STRUCTURE; CRYSTAL; PYRAZOLE; PYRIDINE;

D O I：

10.1016/j.poly.2012.04.020

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The ruthenium complexes [Ru(BIm-2-COO)(2)(PPh3)(2)]center dot CH3OH center dot H2O (1), [RuCl2(MeIm-2-COO)(PPh3)(2)] (2) and [Ru(NCS)(2)(MeIm)(2)(PPh3)(2)]-CH3OH (3) have been prepared and studied by IR, H-1, P-31 NMR, UV-Vis spectroscopy and X-ray crystallography. The complexes were synthesized by the reactions of [RuCl2(PPh3)(3)] with 1H-benzimidazole-2-carboxylic acid (BIm-2-COOH) or 1-methyl-1H-imidazole-2-carbozylic acid (MeIm-2-COOH) and in the case of complex (3) with admixture of NH4SCN in methanol solutions. The experimental studies were complemented by quantum chemical calculations which were used to identify the nature of the interactions between the ligands and the central ion and the orbital compositions in the frontier electronic structures. Based on a molecular orbital scheme, the calculated results allowed the interpretation of the UV Vis spectra obtained at an experimental level. The luminescence properties of the complexes were determined. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：125 / 133

页数：9

共 27 条

[1] Complex equilibria of organotin(IV) in aqueous solution with imidazole derivatives
Abd-Alla, EM
[J]. MONATSHEFTE FUR CHEMIE, 2003, 134 (09): : 1177 - 1184
[2] [Anonymous], [No title captured], Patent No. 091
[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[4] Tuning interaction in dinuclear ruthenium complexes: HOMO versus LUMO mediated superexchange through azole and azine bridges
Browne, Wesley R.
Hage, Ronald
Vos, Johannes G.
[J]. COORDINATION CHEMISTRY REVIEWS, 2006, 250 (13-14) : 1653 - 1668
[5] Casida M. E., 1996, THEORET COMPUT CHEM
[6] Desiraju G. R., 1999, The Weak Hydrogen Bond
[7] OLEX2: a complete structure solution, refinement and analysis program
Dolomanov, Oleg V.
Bourhis, Luc J.
Gildea, Richard J.
Howard, Judith A. K.
Puschmann, Horst
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 : 339 - 341
[8] Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
Eichkorn, K
Weigend, F
Treutler, O
Ahlrichs, R
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 1997, 97 (1-4) : 119 - 124
[9] Glendening E. D., NBO VERSION 3 1, Patent No. [NBO3.1, 31]
[10] A density functional study of the electronic and geometrical structures of [RuCl2(PPh3)2(HPz)2] isomers and electronic spectrum of cis, cis, cis complex
Jaworska, M
Malecki, JG
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2006, 784 (1-3) : 169 - 176

← 1 2 3 →