UV-Visible Absorption Spectra of [Ru(E)(E')(CO).sub.2./sub.(iPr-DAB)](E=E'=SnPh.sub.3./sub. or Cl; E=SnPh.sub.3./sub. or Cl, E'=CH.sub.3./sub.; iPr-DAB=N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT Calculations

0181273 - UFCH-W 20010191 RIV US eng J - Journal Article
Turki, M. - Daniel, CH. - Záliš, Stanislav - Vlček, Antonín - Slageren van, J. - Stufkens, D. J.
UV-Visible Absorption Spectra of [Ru(E)(E')(CO)₂(iPr-DAB)](E=E'=SnPh₃ or Cl; E=SnPh₃ or Cl, E'=CH₃; iPr-DAB=N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT Calculations.
Journal of the American Chemical Society. Roč. 123, č. 46 (2001), s. 11431-11440. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA MŠMT OC D14.20
Institutional research plan: CEZ:AV0Z4040901
Keywords : diimine complexes * UV-Vis spectra * CASSCF/CASPT2 and TD-DFT calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.079, year: 2001

The UV-visible absorption spectra of [Ru(E)(É)(CO)2(iPr-DAB)] (E=É=SnPh3 or Cl; E=SnPh3 or Cl, É=CH3; iPr-DAB=N,N'-di-isopropyl-1,4-diaza-1,3-butadiene) are investigated using CASSCF/CASPT2 and TD-DFT calculations on the model complexes [Ru(E)(É)(CO)2(Me-DAB)] (E=É=SnH3 or Cl; E=SnH3 or Cl, É=CH3; Me-DAB=N,N'-di-methyl-1,4-diaza-1,3-butadiene.
Permanent Link: http://hdl.handle.net/11104/0077856