Buscar
Mostrando ítems 1-10 de 51
Role of Ruthenium Oxidation States in Ligand-to-Ligand Charge Transfer Processes
(American Chemical Society, 2012-01)
We describe in this paper the properties of [RuII/III(bpy)2ClL]+1/+2 and [RuII/III(bpy)2L2]+2/+3. L = ditolyl-3-pyridylamine (dt3pya) is a redox active ligand related to triarylamines, which is very similar to 3-aminopyridine ...
Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did ...
Electronic Spectra of N-Heterocyclic Pentacyanoferrate(II) Complexes in Different Solvents, Studied by Multiconfigurational Perturbation Theory
(Amer Chemical SocWashingtonEUA, 2013)
Aplicação de metodologias teóricas para o estudo do processo de solvatação e espectroscopia eletrônica de íons de metais de transição em solução
(Universidade Federal de Minas GeraisUFMG, 2009-07-25)
In this work we have studied the chemical process of solvation and solvent effects on spectroscopic and magnetic properties of transition metal ions, employing theoretical methods based on the Computational Chemistry. We ...
A highly efficient redox chromophore for simultaneous application in a photoelectrochemical dye sensitized solar cell and electrochromic devices
(Royal Soc ChemistryCambridgeInglaterra, 2005)
Increasing transmission of electronic interaction in dinuclear unsymmetric mixed-valent ruthenium complexes
(Pergamon-Elsevier Science Ltd, 2007-08)
The preparation and characterization by spectroscopic and electrochemical techniques of new dinuclear complexes of the type [(tpm)(bpy)RuII(L)RuII/III(NH3)5]4+/5+ (bpy =2,2'-bipyridine, tpm = tris(1-pyrazolyl)methane, L = ...
Theoretical study of the electronic spectra of bi- and tri-heteronuclear platinum complexes
(JOHN WILEY & SONS INC, 2008-05)
The electronic structure and the spectroscopic properties of
[Pt(NH3)4][Au(CN)2]2, [Pt(NH3)4][Ag(CN)2]2, [Pt(CNCH3)4][Pt(CN)4], and
[Pt(CNCH3)4][Pd(CN)4] were studied at the HF, MP2, B3LYP, and PBE levels. In all ...