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

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...

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Detalles Bibliográficos
Autor principal: Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6262161/
https://www.ncbi.nlm.nih.gov/pubmed/30533451
http://dx.doi.org/10.1016/j.dib.2018.11.055
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author Conradie, Jeanet
author_facet Conradie, Jeanet
author_sort Conradie, Jeanet
collection PubMed
description 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.
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spelling pubmed-62621612018-12-07 Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu Conradie, Jeanet Data Brief Chemistry 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. Elsevier 2018-11-15 /pmc/articles/PMC6262161/ /pubmed/30533451 http://dx.doi.org/10.1016/j.dib.2018.11.055 Text en © 2018 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Chemistry
Conradie, Jeanet
Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title_full Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title_fullStr Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title_full_unstemmed Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title_short Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu
title_sort structural and electronic data of three first-row transition octahedral hexaaquametal(ii) ions, metal=cr, ni or cu
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6262161/
https://www.ncbi.nlm.nih.gov/pubmed/30533451
http://dx.doi.org/10.1016/j.dib.2018.11.055
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