Synthesis, spectroscopic and structural characterization of new complex of ruthenium(II) with Hmtpo ligand

被引:9
作者
Malecki, J. G. [1 ]
Kruszynski, R. [2 ]
机构
[1] Silesian Univ, Inst Chem, Dept Inorgan & Coordinat Chem, PL-40006 Katowice, Poland
[2] Tech Univ Lodz, Inst Gen & Ecol Chem, Xray Crystallog Lab, PL-90924 Lodz, Poland
关键词
Ruthenium hydride carbonyl complexes; 7-Hydroxy-5-methyl[1,2.4]triazolo[1,5-a]pyrimidine; X-ray structure; UV-Vis; DFT; TD-DFT; DENSITY-FUNCTIONAL THEORY; TRANSFER EXCITED-STATES; HYDROGEN-BONDS; EXCHANGE; CHEMISTRY; SPECTRUM;
D O I
10.1016/j.poly.2009.12.007
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The [(PPh3)(2)RuHCl(CO)(Hmtpo)] complex has been prepared and studied by IR, NMR, UV-VIS spectroscopy and X-ray crystallography. The complex was prepared in reactions of [RuHCl(CO)(PPh3)(3)] with 7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine in methanol The electronic structure and UV-Vis spectrum of the obtained compound have been calculated using the TD-DFT method. (C) 2009 Elsevier Ltd All rights reserved.
引用
收藏
页码:1023 / 1028
页数:6
相关论文
共 31 条
[1]  
Ahmad N., 1974, Inorganic Syntheses, V15, p, P48
[2]   Protonation studies of reduced ruthenium(II) complexes with polypyridyl ligands [J].
Anderson, PA ;
Anderson, RF ;
Furue, M ;
Junk, PC ;
Keene, FR ;
Patterson, BT ;
Yeomans, BD .
INORGANIC CHEMISTRY, 2000, 39 (13) :2721-2728
[3]  
Balzani V., 1994, Transition Metals in Supramolecular Chemistry, P1
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   Kohn-Sham density functional theory: Predicting and understanding chemistry [J].
Bickelhaupt, FM ;
Baerends, EJ .
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15, 2000, 15 :1-86
[6]   Synthesis, spectral and redox properties of tetraammine dioxolene ruthenium complexes [J].
da Silva, RS ;
Gorelsky, SI ;
Dodsworth, ES ;
Tfouni, E ;
Lever, ABP .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 2000, (22) :4078-4088
[7]  
Desiraju G. R., 1999, The Weak Hydrogen Bond
[8]   Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange [J].
Dreuw, A ;
Weisman, JL ;
Head-Gordon, M .
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06) :2943-2946
[9]   Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes [J].
Dreuw, A ;
Head-Gordon, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (12) :4007-4016
[10]   Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials [J].
Eichkorn, K ;
Weigend, F ;
Treutler, O ;
Ahlrichs, R .
THEORETICAL CHEMISTRY ACCOUNTS, 1997, 97 (1-4) :119-124