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

Trujillo González, Daniel E.; Ramírez Romero, María C.

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

dc.contributor.advisor	Rodríguez, Juan I.
dc.contributor.advisor	Uribe Guerrero, Emilbus Azelleb
dc.contributor.author	Trujillo González, Daniel E.
dc.contributor.author	Ramírez Romero, María C.
dc.contributor.cvlac	https://scienti.minciencias.gov.co/cvlac/visualizador/generarCurriculoCv.do?cod_rh=0000765775
dc.coverage.campus	CRAI-USTA Bogotá	spa
dc.date.accessioned	2017-06-16T14:04:38Z
dc.date.accessioned	2017-06-24T17:32:08Z
dc.date.available	2017-06-16T14:04:38Z
dc.date.available	2017-06-24T17:32:08Z
dc.date.issued	2016
dc.description.abstract	Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been usedto explore the potential energy surface of MOncomplexes (M = Sc–Zn, n = 1–2). Nine physico-chemicalproperties were selected to characterize each of the MOncomplexes to conduct a chemotopologicalstudy. 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.degreelevel	Pregrado	spa
dc.description.degreename	Ingeniero Ambiental	spa
dc.format.mimetype	application/pdf	spa
dc.identifier.instname	instname:Universidad Santo Tomás	spa
dc.identifier.reponame	reponame:Repositorio Institucional Universidad Santo Tomás	spa
dc.identifier.repourl	repourl:https://repository.usta.edu.co	spa
dc.identifier.uri	https://hdl.handle.net/11634/2526
dc.language.iso	spa	spa
dc.publisher	Universidad Santo Tomás	spa
dc.publisher.faculty	Facultad de Ingeniería Ambiental	spa
dc.publisher.program	Pregrado de Ingeniería Ambiental	spa
dc.rights	Atribución-NoComercial-SinDerivadas 2.5 Colombia	*
dc.rights.accessrights	info:eu-repo/semantics/openAccess
dc.rights.coar	http://purl.org/coar/access_right/c_abf2
dc.rights.local	Abierto (Texto Completo)	spa
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/2.5/co/	*
dc.subject.proposal	Ingeniería ambiental	spa
dc.subject.proposal	Metales	spa
dc.subject.proposal	Dióxido	spa
dc.title	A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes	spa
dc.type	bachelor thesis
dc.type.coar	http://purl.org/coar/resource_type/c_7a1f
dc.type.coarversion	http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.drive	info:eu-repo/semantics/bachelorThesis
dc.type.local	Tesis de pregrado	spa
dc.type.version	info:eu-repo/semantics/acceptedVersion