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Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu.

ABSTRACT: Structural and density functional theory calculated data of three octahedral hexaaquametal(II) ions containing different metals (Cr, Ni or Cu) are presented to illustrate different geometries these octahedral hexaaquametal(II) ions can have. The density functional theory optimized geometries exhibit either a regular octahedral geometry, an octahedral elongated or an octahedral compressed geometry. Experimental structures exhibit octahedral or distorted octahedral geometries, the latter includes octahedral elongated, octahedral compressed and orthorhombic distorted geometries.

SUBMITTER: Conradie J

PROVIDER: S-EPMC6262161 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu.

Conradie Jeanet J

Data in brief 20181115

Structural and density functional theory calculated data of three octahedral hexaaquametal(II) ions containing different metals (Cr, Ni or Cu) are presented to illustrate different geometries these octahedral hexaaquametal(II) ions can have. The density functional theory optimized geometries exhibit either a regular octahedral geometry, an octahedral elongated or an octahedral compressed geometry. Experimental structures exhibit octahedral or distorted octahedral geometries, the latter includes ...[more]

PMID: 30533451

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