Application of Density Functional Calculations to the Structures and Formation Energies of [MCl4]2− Complexes (M = Cr, Mn, Fe, Co, Ni, Zn)

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  • Kenji Waizumi
    Coordination Chemistry Laboratories, Institute for Molecular ScienceMyodaiji, Okazaki 444
  • Hideki Masuda
    Department of Applied Chemistry, Nagoya Institute of TechnologyGokiso-cho, Showa-ku, Nagoya 466
  • Hisahiko Einaga
    Department of Applied Chemistry, Nagoya Institute of TechnologyGokiso-cho, Showa-ku, Nagoya 466
  • Nobuhiro Fukushima
    Cray Research Japan6-4 Ichiban-cho, Chiyoda-ku, Tokyo 102

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<jats:title>Abstract</jats:title> <jats:p>The structures and the formation energies of [MCl4]2− (M = Cr, Mn, Fe, Co, Ni, Zn) have been examined by the density functional method. The optimized structures of [MnCl4]2−, [CoCl4]2− and [ZnCl4]2− are a regular tetrahedron with the M–Cl distances of 236, 227, and 231 pm, respectively. The structures of [CrCl4]2− and [FeCl4]2− are a flattened tetrahedron with the M–Cl distances of 236 and 231 pm, respectively, and with the flattening angles of 156 and 112°, respectively, while that of [NiCl4]2− is a tetrahedron elongated along an S4 axis with the Ni–Cl distance of 226 pm and the corresponding angle of 97°. The formation energies of [MCl4]2− have been compared with their experimental data, and the relative energies of the transformation from [M(H2O)6]2+ to [MCl4]2− are also evaluated in connection with the stability of the anions in aqueous solutions.</jats:p>

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