Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands
Este trabajo explora los aspectos de la estructura electrónica que involucran la transferencia intermolecular completa de O2 entre los complejos de Ni (II) y Mn (II), ambos contienen ciclamas N-tetrametiladas (TMC). La energía de los estados bajos de reactivos, productos intermedios y productos se e...
- Autores:
-
Zapata Rivera, Jhon Enrique
Caballol, Rosa
Calzado, Carmen J.
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2015
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/1571
- Acceso en línea:
- http://hdl.handle.net/11323/1571
https://repositorio.cuc.edu.co/
- Palabra clave:
- Ni(II) and Mn(II)
Electronic structure
CASSCF and DDCI
Electronic structure
Estructura electronica
- Rights
- openAccess
- License
- http://purl.org/coar/access_right/c_abf2
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| dc.title.eng.fl_str_mv |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| title |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| spellingShingle |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands Ni(II) and Mn(II) Electronic structure CASSCF and DDCI Electronic structure Estructura electronica |
| title_short |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| title_full |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| title_fullStr |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| title_full_unstemmed |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| title_sort |
Electronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam Ligands |
| dc.creator.fl_str_mv |
Zapata Rivera, Jhon Enrique Caballol, Rosa Calzado, Carmen J. |
| dc.contributor.author.spa.fl_str_mv |
Zapata Rivera, Jhon Enrique Caballol, Rosa Calzado, Carmen J. |
| dc.subject.eng.fl_str_mv |
Ni(II) and Mn(II) Electronic structure CASSCF and DDCI Electronic structure Estructura electronica |
| topic |
Ni(II) and Mn(II) Electronic structure CASSCF and DDCI Electronic structure Estructura electronica |
| description |
Este trabajo explora los aspectos de la estructura electrónica que involucran la transferencia intermolecular completa de O2 entre los complejos de Ni (II) y Mn (II), ambos contienen ciclamas N-tetrametiladas (TMC). La energía de los estados bajos de reactivos, productos intermedios y productos se establece en el nivel CASSCF y también en el nivel DDCI cuando es posible. El análisis de enlace de valencia ortogonal de las funciones de onda obtenidas de los cálculos de CASSCF y DDCI indica la naturaleza superóxido dominante de todos los aductos que participan en la reacción y, por consiguiente, toda la reacción se puede describir como la transferencia del superóxido O2− entre Ni (II ) y complejos Mn (II), sin ningún cambio adicional en la estructura electrónica de los fragmentos. |
| publishDate |
2015 |
| dc.date.issued.none.fl_str_mv |
2015-03-03 |
| dc.date.accessioned.none.fl_str_mv |
2018-11-20T23:53:28Z |
| dc.date.available.none.fl_str_mv |
2018-11-20T23:53:28Z |
| dc.type.spa.fl_str_mv |
Artículo de revista |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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http://purl.org/coar/resource_type/c_6501 |
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Text |
| dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
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http://purl.org/redcol/resource_type/ART |
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info:eu-repo/semantics/acceptedVersion |
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http://purl.org/coar/resource_type/c_6501 |
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acceptedVersion |
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14639076 |
| dc.identifier.uri.spa.fl_str_mv |
http://hdl.handle.net/11323/1571 |
| dc.identifier.instname.spa.fl_str_mv |
Corporación Universidad de la Costa |
| dc.identifier.reponame.spa.fl_str_mv |
REDICUC - Repositorio CUC |
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https://repositorio.cuc.edu.co/ |
| identifier_str_mv |
14639076 Corporación Universidad de la Costa REDICUC - Repositorio CUC |
| url |
http://hdl.handle.net/11323/1571 https://repositorio.cuc.edu.co/ |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.rights.accessrights.spa.fl_str_mv |
info:eu-repo/semantics/openAccess |
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http://purl.org/coar/access_right/c_abf2 |
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openAccess |
| rights_invalid_str_mv |
http://purl.org/coar/access_right/c_abf2 |
| dc.publisher.spa.fl_str_mv |
Universidad de la Costa Physical Chemistry Chemical Physics |
| institution |
Corporación Universidad de la Costa |
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Zapata Rivera, Jhon Enrique6d429bd90010d26a764d1ed41ffd627eCaballol, Rosa206c191522e8b56d2b529b6d3a16ab5fCalzado, Carmen J.d9c5076f29c8da65c52d16a6829134d32018-11-20T23:53:28Z2018-11-20T23:53:28Z2015-03-0314639076http://hdl.handle.net/11323/1571Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/Este trabajo explora los aspectos de la estructura electrónica que involucran la transferencia intermolecular completa de O2 entre los complejos de Ni (II) y Mn (II), ambos contienen ciclamas N-tetrametiladas (TMC). La energía de los estados bajos de reactivos, productos intermedios y productos se establece en el nivel CASSCF y también en el nivel DDCI cuando es posible. El análisis de enlace de valencia ortogonal de las funciones de onda obtenidas de los cálculos de CASSCF y DDCI indica la naturaleza superóxido dominante de todos los aductos que participan en la reacción y, por consiguiente, toda la reacción se puede describir como la transferencia del superóxido O2− entre Ni (II ) y complejos Mn (II), sin ningún cambio adicional en la estructura electrónica de los fragmentos.This work explores the electronic structure aspects involving the complete intermolecular O2 transfer between Ni(II) and Mn(II) complexes, both containing N-tetramethylated cyclams (TMC). The energy of the low-lying states of reactants, intermediates and products is established at the CASSCF level and also the DDCI level when possible. The orthogonal valence bond analysis of the wave functions obtained from CASSCF and DDCI calculations indicates the dominant superoxide nature of all the adducts participating in the reaction, and consequently that the whole reaction can be described as the transfer of the superoxide O2− between Ni(II) and Mn(II) complexes, without any additional change in the electronic structure of the fragmentsengUniversidad de la CostaPhysical Chemistry Chemical PhysicsNi(II) and Mn(II)Electronic structureCASSCF and DDCIElectronic structureEstructura electronicaElectronic Structure Aspects Of The Complete O2 Transfer Reaction Between Ni(II) And Mn(II) Complexes With Cyclam LigandsArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/acceptedVersioninfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.cuc.edu.co/bitstream/11323/1571/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52open accessORIGINALELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdfELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdfapplication/pdf53244https://repositorio.cuc.edu.co/bitstream/11323/1571/5/ELECTRONIC%20STRUCTURE%20ASPECTS%20OF%20THE%20COMPLETE%20O2%20TRANSFER%20REACTION%20BETWEEN%20NI.pdf3a5e21023aeabe90b8fb627aa09027acMD55open accessTHUMBNAILELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdfELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdfapplication/pdf53244https://repositorio.cuc.edu.co/bitstream/11323/1571/6/ELECTRONIC%20STRUCTURE%20ASPECTS%20OF%20THE%20COMPLETE%20O2%20TRANSFER%20REACTION%20BETWEEN%20NI.pdf3a5e21023aeabe90b8fb627aa09027acMD56open accessELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdf.jpgELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdf.jpgimage/jpeg44384https://repositorio.cuc.edu.co/bitstream/11323/1571/7/ELECTRONIC%20STRUCTURE%20ASPECTS%20OF%20THE%20COMPLETE%20O2%20TRANSFER%20REACTION%20BETWEEN%20NI.pdf.jpg1b7223ea10f5a8bf27f4d4d327ba9ab5MD57open accessTEXTELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdf.txtELECTRONIC STRUCTURE ASPECTS OF THE COMPLETE O2 TRANSFER REACTION BETWEEN NI.pdf.txttext/plain1057https://repositorio.cuc.edu.co/bitstream/11323/1571/8/ELECTRONIC%20STRUCTURE%20ASPECTS%20OF%20THE%20COMPLETE%20O2%20TRANSFER%20REACTION%20BETWEEN%20NI.pdf.txt632568d3ff0c1b864cace0a867096c95MD58open access11323/1571oai:repositorio.cuc.edu.co:11323/15712023-12-14 15:38:59.696open accessRepositorio Universidad de La Costabdigital@metabiblioteca.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 |