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

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 chemotopologicalst...

Full description

Autores:
Trujillo González, Daniel E.
Ramírez Romero, María C.
Tipo de recurso:
Trabajo de grado de pregrado
Fecha de publicación:
2016
Institución:
Universidad Santo Tomás
Repositorio:
Repositorio Institucional USTA
Idioma:
spa
OAI Identifier:
oai:repository.usta.edu.co:11634/2526
Acceso en línea:
https://hdl.handle.net/11634/2526
Palabra clave:
Ingeniería ambiental
Metales
Dióxido
Rights
openAccess
License
Atribución-NoComercial-SinDerivadas 2.5 Colombia
id SANTTOMAS2_861834c014317348bfe32d3cf76b9cce
oai_identifier_str oai:repository.usta.edu.co:11634/2526
network_acronym_str SANTTOMAS2
network_name_str Repositorio Institucional USTA
repository_id_str
dc.title.spa.fl_str_mv A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
title A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
spellingShingle A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
Ingeniería ambiental
Metales
Dióxido
title_short A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
title_full A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
title_fullStr A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
title_full_unstemmed A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
title_sort A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
dc.creator.fl_str_mv Trujillo González, Daniel E.
Ramírez Romero, María C.
dc.contributor.advisor.none.fl_str_mv Rodríguez, Juan I.
Uribe Guerrero, Emilbus Azelleb
dc.contributor.author.none.fl_str_mv Trujillo González, Daniel E.
Ramírez Romero, María C.
dc.contributor.cvlac.none.fl_str_mv https://scienti.minciencias.gov.co/cvlac/visualizador/generarCurriculoCv.do?cod_rh=0000765775
dc.subject.proposal.spa.fl_str_mv Ingeniería ambiental
Metales
Dióxido
topic Ingeniería ambiental
Metales
Dióxido
description 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.
publishDate 2016
dc.date.issued.none.fl_str_mv 2016
dc.date.accessioned.none.fl_str_mv 2017-06-16T14:04:38Z
2017-06-24T17:32:08Z
dc.date.available.none.fl_str_mv 2017-06-16T14:04:38Z
2017-06-24T17:32:08Z
dc.type.none.fl_str_mv bachelor thesis
dc.type.local.spa.fl_str_mv Tesis de pregrado
dc.type.version.none.fl_str_mv info:eu-repo/semantics/acceptedVersion
dc.type.coar.none.fl_str_mv http://purl.org/coar/resource_type/c_7a1f
dc.type.drive.none.fl_str_mv info:eu-repo/semantics/bachelorThesis
format http://purl.org/coar/resource_type/c_7a1f
status_str acceptedVersion
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/11634/2526
dc.identifier.reponame.spa.fl_str_mv reponame:Repositorio Institucional Universidad Santo Tomás
dc.identifier.instname.spa.fl_str_mv instname:Universidad Santo Tomás
dc.identifier.repourl.spa.fl_str_mv repourl:https://repository.usta.edu.co
url https://hdl.handle.net/11634/2526
identifier_str_mv reponame:Repositorio Institucional Universidad Santo Tomás
instname:Universidad Santo Tomás
repourl:https://repository.usta.edu.co
dc.language.iso.spa.fl_str_mv spa
language spa
dc.rights.*.fl_str_mv Atribución-NoComercial-SinDerivadas 2.5 Colombia
dc.rights.uri.*.fl_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/co/
dc.rights.local.spa.fl_str_mv Abierto (Texto Completo)
dc.rights.accessrights.none.fl_str_mv info:eu-repo/semantics/openAccess
dc.rights.coar.none.fl_str_mv http://purl.org/coar/access_right/c_abf2
rights_invalid_str_mv Atribución-NoComercial-SinDerivadas 2.5 Colombia
http://creativecommons.org/licenses/by-nc-nd/2.5/co/
Abierto (Texto Completo)
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.mimetype.spa.fl_str_mv application/pdf
dc.coverage.campus.spa.fl_str_mv CRAI-USTA Bogotá
dc.publisher.spa.fl_str_mv Universidad Santo Tomás
dc.publisher.program.spa.fl_str_mv Pregrado de Ingeniería Ambiental
dc.publisher.faculty.spa.fl_str_mv Facultad de Ingeniería Ambiental
institution Universidad Santo Tomás
bitstream.url.fl_str_mv https://repository.usta.edu.co/bitstream/11634/2526/4/2016mariaramirez.pdf
https://repository.usta.edu.co/bitstream/11634/2526/6/2016cartadefacultad.pdf
https://repository.usta.edu.co/bitstream/11634/2526/7/2016cartadederechosdeautor.pdf
https://repository.usta.edu.co/bitstream/11634/2526/2/license.txt
https://repository.usta.edu.co/bitstream/11634/2526/5/2016mariaramirez.pdf.jpg
https://repository.usta.edu.co/bitstream/11634/2526/8/2016cartadefacultad.pdf.jpg
https://repository.usta.edu.co/bitstream/11634/2526/9/2016cartadederechosdeautor.pdf.jpg
bitstream.checksum.fl_str_mv d58314ebd9105259741f07c07c84898f
dd0e899e2dbdf91333fd65f350759bc3
16bffd409ab6e3eb906e72ad3fe85c5d
8a4605be74aa9ea9d79846c1fba20a33
c2416e5e6930a4fee19f0b2ebbbe48e2
cf0ca6637850d2d5d557ac01ffbd19fb
663506a0cf3b37cc2f3ab017e124a36e
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositorio Universidad Santo Tomás
repository.mail.fl_str_mv noreply@usta.edu.co
_version_ 1782026220298305536
spelling Rodríguez, Juan I.Uribe Guerrero, Emilbus AzellebTrujillo González, Daniel E.Ramírez Romero, María C.https://scienti.minciencias.gov.co/cvlac/visualizador/generarCurriculoCv.do?cod_rh=00007657752017-06-16T14:04:38Z2017-06-24T17:32:08Z2017-06-16T14:04:38Z2017-06-24T17:32:08Z2016https://hdl.handle.net/11634/2526reponame:Repositorio Institucional Universidad Santo Tomásinstname:Universidad Santo Tomásrepourl:https://repository.usta.edu.coDensity 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.Ingeniero AmbientalPregradoapplication/pdfspaUniversidad Santo TomásPregrado de Ingeniería AmbientalFacultad de Ingeniería AmbientalAtribución-NoComercial-SinDerivadas 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-nd/2.5/co/Abierto (Texto Completo)info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexesbachelor thesisTesis de pregradoinfo:eu-repo/semantics/acceptedVersionhttp://purl.org/coar/resource_type/c_7a1finfo:eu-repo/semantics/bachelorThesisCRAI-USTA BogotáIngeniería ambientalMetalesDióxidoORIGINAL2016mariaramirez.pdf2016mariaramirez.pdfapplication/pdf1190870https://repository.usta.edu.co/bitstream/11634/2526/4/2016mariaramirez.pdfd58314ebd9105259741f07c07c84898fMD54open access2016cartadefacultad.pdf2016cartadefacultad.pdfapplication/pdf53442https://repository.usta.edu.co/bitstream/11634/2526/6/2016cartadefacultad.pdfdd0e899e2dbdf91333fd65f350759bc3MD56metadata only access2016cartadederechosdeautor.pdf2016cartadederechosdeautor.pdfapplication/pdf48250https://repository.usta.edu.co/bitstream/11634/2526/7/2016cartadederechosdeautor.pdf16bffd409ab6e3eb906e72ad3fe85c5dMD57metadata only accessLICENSElicense.txttext/plain1748https://repository.usta.edu.co/bitstream/11634/2526/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52open accessTHUMBNAIL2016mariaramirez.pdf.jpg2016mariaramirez.pdf.jpgIM Thumbnailimage/jpeg10114https://repository.usta.edu.co/bitstream/11634/2526/5/2016mariaramirez.pdf.jpgc2416e5e6930a4fee19f0b2ebbbe48e2MD55open access2016cartadefacultad.pdf.jpg2016cartadefacultad.pdf.jpgIM Thumbnailimage/jpeg7091https://repository.usta.edu.co/bitstream/11634/2526/8/2016cartadefacultad.pdf.jpgcf0ca6637850d2d5d557ac01ffbd19fbMD58open access2016cartadederechosdeautor.pdf.jpg2016cartadederechosdeautor.pdf.jpgIM Thumbnailimage/jpeg7207https://repository.usta.edu.co/bitstream/11634/2526/9/2016cartadederechosdeautor.pdf.jpg663506a0cf3b37cc2f3ab017e124a36eMD59open access11634/2526oai:repository.usta.edu.co:11634/25262023-07-25 03:04:24.13open accessRepositorio Universidad Santo Tomásnoreply@usta.edu.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

Publicaciones similares