Application of density functional calculations to the structures and formation energies of [MCl 4 ] 2- complexes (M=Cr, Mn, Fe, Co, Ni, Zn)

K. Waizumi, H. Masuda, Hisahiro Einaga, N. Fukushima

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Abstract

The structures and the formation energies of [MCl 4 ] 2- (M = Cr, Mn, Fe, Co, Ni, Zn) have been examined by the density functional method. The optimized structures of [MnCl 4 ] 2- , [CoCl 4 ] 2- and [ZnCl 4 ] 2- are a regular tetrahedron with the M-Cl distances of 236, 227, and 231 pm, respectively. The structures of [CrCl 4 ] 2- and [FeCl 4 ] 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 [NiCl 4 ] 2- is a tetrahedron elongated along an S 1 axis with the Ni-Cl distance of 226 pm and the corresponding angle of 97°. The formation energies of [MCl 4 ] 2- have been compared with their experimental data, and the relative energies of the transformation from [M(H 2 C) 6 ] 2+ to [MCl 4 ] 2- are also examined in connection with the stability of the anions in aqueous solutions.

Original languageEnglish
Pages (from-to)3648-3651
Number of pages4
JournalBulletin of the Chemical Society of Japan
Volume66
Issue number12
DOIs
Publication statusPublished - Jan 1 1993
Externally publishedYes

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Density functional theory
Anions
cobaltous chloride

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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Application of density functional calculations to the structures and formation energies of [MCl 4 ] 2- complexes (M=Cr, Mn, Fe, Co, Ni, Zn) . / Waizumi, K.; Masuda, H.; Einaga, Hisahiro; Fukushima, N.

In: Bulletin of the Chemical Society of Japan, Vol. 66, No. 12, 01.01.1993, p. 3648-3651.

Research output: Contribution to journalArticle

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AU - Fukushima, N.

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N2 - The structures and the formation energies of [MCl 4 ] 2- (M = Cr, Mn, Fe, Co, Ni, Zn) have been examined by the density functional method. The optimized structures of [MnCl 4 ] 2- , [CoCl 4 ] 2- and [ZnCl 4 ] 2- are a regular tetrahedron with the M-Cl distances of 236, 227, and 231 pm, respectively. The structures of [CrCl 4 ] 2- and [FeCl 4 ] 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 [NiCl 4 ] 2- is a tetrahedron elongated along an S 1 axis with the Ni-Cl distance of 226 pm and the corresponding angle of 97°. The formation energies of [MCl 4 ] 2- have been compared with their experimental data, and the relative energies of the transformation from [M(H 2 C) 6 ] 2+ to [MCl 4 ] 2- are also examined in connection with the stability of the anions in aqueous solutions.

AB - The structures and the formation energies of [MCl 4 ] 2- (M = Cr, Mn, Fe, Co, Ni, Zn) have been examined by the density functional method. The optimized structures of [MnCl 4 ] 2- , [CoCl 4 ] 2- and [ZnCl 4 ] 2- are a regular tetrahedron with the M-Cl distances of 236, 227, and 231 pm, respectively. The structures of [CrCl 4 ] 2- and [FeCl 4 ] 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 [NiCl 4 ] 2- is a tetrahedron elongated along an S 1 axis with the Ni-Cl distance of 226 pm and the corresponding angle of 97°. The formation energies of [MCl 4 ] 2- have been compared with their experimental data, and the relative energies of the transformation from [M(H 2 C) 6 ] 2+ to [MCl 4 ] 2- are also examined in connection with the stability of the anions in aqueous solutions.

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