Theoretical Study for the Site Exchange Mechanism of Anionic 5-Coordinate Pt(II) Complexes with Halide, [PtX(hfac)2]- (X=Cl,Br,I, hfac=hexafluoroacetylacetonate).

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  • OKEYA Seichi
    Department of Material Science and Chemistry, Faculty of Systems Engineering, Wakayama University
  • WAKAMATSU Kan
    Department of Chemistry, Faculty of Science, Okayama University of Science
  • SHIBAHARA Takashi
    Department of Chemistry, Faculty of Science, Okayama University of Science
  • YAMAKADO Hideo
    Department of Material Science and Chemistry, Faculty of Systems Engineering, Wakayama University
  • NISHIMOTO Kichisuke
    Department of Chemistry, Faculty of Science, Okayama University of Science

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  • ハライドを持つ5配位錯アニオン、[PtX(hfac)<SUB>2</SUB>]<SUP>-</SUP> (X = Cl, Br, I, hfac = ヘキサフルオロアセチルアセトネート)のサイト交換機構についての理論的研究

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DFT calculations of the intra molecular site exchange process in square pyramidal five coordinate complexes, [PtX(hfac)2]- (hfac = 1, 1, 1, 5, 5, 5-hexafluoro-2, 4-pentanedionate, X = Cl, Br, I), were performed. The calculation reproduces well the X-ray molecular structures and the trigonal bipyramidal transition state energies of three possible paths, two of which actually seem to function, show that the order of the trans effect of halide ligands is Cl < Br < I, and that of the cis effect is Cl > Br > I, which is in accordance with the experimental results.

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