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

Trujillo-González, Daniel E.; Ramírez-Romero, María C.; Rodríguez, Juan I.; Uribe, Emilbus A.

dc.creator	Trujillo-González, Daniel E.
dc.creator	Ramírez-Romero, María C.
dc.creator	Rodríguez, Juan I.
dc.creator	Uribe, Emilbus A.
dc.date.accessioned	2019-11-13T17:54:44Z
dc.date.available	2019-11-13T17:54:44Z
dc.date.created	2016-02-22
dc.identifier.uri	http://hdl.handle.net/11634/19730
dc.description.abstract	Density 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.format.mimetype	application/pdf	spa
dc.rights	Atribución-NoComercial-CompartirIgual 2.5 Colombia	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/2.5/co/	*
dc.title	A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes	spa
dc.type	Generación de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicos	spa
dc.subject.keyword	Chemotopological study	spa
dc.subject.keyword	3D transition metal oxides	spa
dc.subject.keyword	Dioxygen complexes	spa
dc.description.sede	CRAI-USTA Bogotá	spa
dc.identifier.doi	10.1016/j.cplett.2016.02.025	spa
dc.description.dominio	http://unidadinvestigacion.usta.edu.co	spa
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