The electronic structure and spectra of Ru(II) and Ru(III) complexes with imidazole and its derivatives

Rogachevsky IV.; Baranovski VI.

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The electronic structure and spectra of Ru(II) and Ru(III) complexes with imidazole and its derivatives

机译：Ru（II）和Ru（III）与咪唑及其衍生物的电子结构和光谱

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The calculations of the electronic structure and spectra of [Ru(NH3)(5)L](2+) (L = imidazole, histidine) and [Ru(NH3)(5)L](3+) (L = imidazole, N-imidazolate anion, 4-methylimidazole, 4-methyl-1N-imidazolate anion and 1N-bound histidine) complexes are performed in the framework of the CI method in the INDO/CNDO approximation. The MO diagram is obtained. The assignment of all transitions with energies of 4-5 eV is made and the nature of corresponding excited states is discussed. For the Ru(II) complexes, the lower energy observable transition is assigned to d --> pi* type, whereas the higher energy one is assigned to pi --> pi* type. In the spectra of the Ru(III) complexes with charged ligands both transitions are of pi --> d character, while in the case of uncharged ligands, the higher energy transition mostly incorporates pi --> pi* excitations. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 21]

机译：[Ru（NH3）（5）L]（2+）（L =咪唑，组氨酸）和[Ru（NH3）（5）L]（3+）（L =咪唑， N-咪唑根阴离子，4-甲基咪唑，4-甲基-1N-咪唑根阴离子和1N结合的组氨酸络合物在CI方法的框架下以INDO / CNDO近似进行。将获得MO图。分配了所有能量为4-5 eV的跃迁，并讨论了相应激发态的性质。对于Ru（II）络合物，较低的可观察到的跃迁被分配为d-> pi *类型，而较高的能量可观测到的跃迁被分配为pi-> pi *类型。在带电荷配体的Ru（III）配合物的光谱中，两个跃迁都具有pi-> d特性，而在不带电荷的配体的情况下，较高能的跃迁主要包含pi-> pi *激发。（C）2000 Elsevier Science B.V.保留所有权利。 [参考：21]

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2000年第14期|共7页
作者
Rogachevsky IV.; Baranovski VI.;
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Ruthenium complexes; Electronic spectra; Configuration interaction; Imidazole; Histidine; Ruthenium ammine complexes; Substitution; Transition; Rates;

机译：钌配合物;电子光谱;构型相互作用;咪唑;组氨酸;钌胺配合物;取代;过渡;速率;

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1. The electronic structure and spectra of Ru(II) and Ru(III) complexes with imidazole and its derivatives [J] . Rogachevsky IV., Baranovski VI. Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2000,第14期

机译：Ru（II）和Ru（III）与咪唑及其衍生物的电子结构和光谱
2. H-1 NMR, EPR, UV-VIS, AND ELECTROCHEMICAL STUDIES OF IMIDAZOLE COMPLEXES OF RU(III), CRYSTAL STRUCTURES OF CIS-[(IM)(2)(NH3)(4)RU-III]BR-3 AND [(1MEIM)(6)RU-II] CL-2-CENTER-DOT-2H(2)O [J] . Clarke MJ., Doan PE., Hiller CD., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1996,第17期

机译：RU（III）咪唑配合物，CIS-[（IM）（2）（NH3）（4）RU-III] BR-3和[[]的咪唑配合物的H-1 NMR，EPR，UV-VIS和电化学研究（1MEIM）（6）RU-II] CL-2-CENTER-DOT-2H（2）O
3. Syntheses, crystal structures, susceptibility and EPR studies of oxo-bridged dinuclear ruthenium (III) complexes with linear Ru-O-Ru bonds: and [(Py)_3(C_2O_4)Ru~(III)ORu~(III)(C_2O_4)(Py)_3] and [(4-MePy)_3(C_2O_4)Ru~(III)ORu~(III)(C_2O_4)(4-MePy)_3 [J] . Wen-Zhen Wang, Xin Lin, Dai-Zheng Liao, Inorganic Chemistry Communications . 2002,第11期

机译：具有线性Ru-O-Ru键的氧桥双核钌（III）配合物的合成，晶体结构，磁化率和EPR研究：和[（Py）_3（C_2O_4）Ru〜（III）ORu〜（III）（C_2O_4）（Py）_3]和[（4-MePy）_3（C_2O_4）Ru〜（III）ORu〜（III）（C_2O_4）（4-MePy）_3
4. Theoretical Studies on the Electronic Structures and Spectral Properties of Two Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand [C] . Han De-ming, Zhang Gang, Zhao Li-hui International Conference onuture Optical Materials and Circuit Design . 2013

机译：用四苯基咪唑膦配体的两种铱（III）配合物的电子结构和光谱特性的理论研究
5. The structure and reactivity of a series of high-valent oxo complexes of Ru and Mn: Ru(III)-mediated catalytic oxygenation of triphenylphosphine, characterization of binuclear Mn(III,III) and Mn(III,IV) dimers, and mononuclear iron(III) and iron(IV). [D] . Fackler, Nathanael L. P. 1997

机译：Ru和Mn的一系列高价羰基配合物的结构和反应性：Ru（III）介导的三苯膦催化氧化，双核Mn（III，III）和Mn（III，IV）二聚体的表征以及单核铁（III）和铁（IV）。
6. A Series of Supramolecular Complexes for Solar Energy Conversion via Water Reduction to Produce Hydrogen: An Excited State Kinetic Analysis of Ru(II)Rh(III)Ru(II) Photoinitiated Electron Collectors [O] . Travis A. White, Jessica D. Knoll, Shamindri M. Arachchige, 2012

机译：一系列通过减水转化为氢转化太阳能的超分子配合物：Ru（II）Rh（III）Ru（II）光引发电子集电极的激发态动力学分析
7. Synthesis and characterization of metal complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Ru(III), Rh(III) and Pd(II) with derivatives of 1,3,4-thiadiazole-2,5-dithiol as new ligands [O] . Al-Nahary Taleb T. 2009

机译：Cr（III），Mn（II），Fe（III），Co（II），Ni（II），Cu（II），Ru（III），Rh（III）和Pd（II）金属配合物的合成和表征）以1,3,4-噻二唑-2,5-二硫醇为新配体
8. Kinetics and mechanisms of the reactions of alkyl radicals with oxygen and with complexes of Co(III), Ru(III), and Ni(III). [R] . Kelley, D. 1990

机译：烷基与氧以及与Co（III），Ru（III）和Ni（III）的络合物反应的动力学和机理。

The electronic structure and spectra of Ru(II) and Ru(III) complexes with imidazole and its derivatives

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