Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

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dc.contributor.authorMunoz Castro, Alvaro
dc.contributor.authorMac Leod Carey, Desmond
dc.contributor.authorMorales Verdejo, Cesar
dc.contributor.authorChavez, Ivonne
dc.contributor.authorManuel Mariquez, Juan
dc.contributor.authorArratia Perez, Ramiro
dc.date.accessioned2024-01-10T12:10:16Z
dc.date.available2024-01-10T12:10:16Z
dc.date.issued2010
dc.description.abstractComputational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,l]-anthracene and dicyclopenta-[b,l]-tetracene Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.
dc.description.funderUNA
dc.description.funderConicyt Fellowship
dc.description.funderME-CESUP
dc.description.funderFONDECYT
dc.description.funderPROJECT MILLENNIUM
dc.description.funderapoyo de tesis doctoral Comcyt
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent4 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/ic902326y
dc.identifier.eissn1520-510X
dc.identifier.issn0020-1669
dc.identifier.pubmedidMEDLINE:20349998
dc.identifier.urihttps://doi.org/10.1021/ic902326y
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76563
dc.identifier.wosidWOS:000276939100029
dc.information.autorucQuímica;Chávez I;S/I;55060
dc.information.autorucQuímica;MacLaud-Carey D;S/I;158167
dc.information.autorucQuímica;Manríquez JM;S/I;99234
dc.information.autorucQuímica;Morales-Verdejo C;S/I;125265
dc.issue.numero9
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final4178
dc.pagina.inicio4175
dc.publisherAMER CHEMICAL SOC
dc.revistaINORGANIC CHEMISTRY
dc.rightsacceso restringido
dc.subjectMETAL-METAL INTERACTIONS
dc.subjectELECTRON-TRANSFER
dc.subjectCHARGE-TRANSFER
dc.subjectCOMPLEXES
dc.subjectTRANSITION
dc.subjectCHEMISTRY
dc.subjectRUTHENIUM
dc.subjectBOND
dc.subjectCOMMUNICATION
dc.subjectMETALLOCENES
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleToward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations
dc.typeartículo
dc.volumen49
sipa.codpersvinculados55060
sipa.codpersvinculados158167
sipa.codpersvinculados99234
sipa.codpersvinculados125265
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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