A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes

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dc.contributor.authorTrujillo-González, Daniel E.
dc.contributor.authorRamírez-Romero, María C.
dc.contributor.authorRodríguez, Juan I.
dc.contributor.authorUribe, Emilbus A.
dc.date.accessioned2019-11-13T17:54:44Z
dc.date.available2019-11-13T17:54:44Z
dc.date.issued2016-02-22
dc.description.abstractDensity functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been used to explore the potential energy surface of MOncomplexes (M = Sc–Zn, n = 1–2). Nine physico-chemical properties were selected to characterize each of the MOncomplexes to conduct a chemotopological study. Our results show that the similarity relations between the group-VIIIB elements (Fe, Co and Ni)are transferred to their corresponding MOncomplexes. A classification of M O interactions in the MOncomplexes based on the QTAIM methodology is introduced.spa
dc.description.domainhttp://unidadinvestigacion.usta.edu.cospa
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2016.02.025spa
dc.identifier.urihttp://hdl.handle.net/11634/19730
dc.publisher.branchCRAI-USTA Bogotáspa
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dc.rightsAtribución-NoComercial-CompartirIgual 2.5 Colombia
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/2.5/co/
dc.subject.keywordChemotopological studyspa
dc.subject.keyword3D transition metal oxidesspa
dc.subject.keywordDioxygen complexesspa
dc.titleA DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexesspa
dc.type.categoryGeneración de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicosspa

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