pi-donor/acceptor effect on lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands

Simple item page
dc.contributor.authorMac Leod Carey, Desmond
dc.contributor.authorMunoz Castro, Alvaro
dc.contributor.authorBustos, Carlos J.
dc.contributor.authorManriquez, Juan M.
dc.contributor.authorArratia Perez, Ramiro
dc.date.accessioned2024-01-10T13:16:17Z
dc.date.available2024-01-10T13:16:17Z
dc.date.issued2007
dc.description.abstractThe electronic structures of Lindqvist type functionalized polyoxometalates (POM) ([Mo6O18R](n-) R = O, NO, NAr, NNAr, NNAr2; n = 2, 3) have been investigated using density functional methods. We discuss the role of the replacement of terminal oxo ligands by pi-donor/acceptor multiple-bonded nitrogenous ligands on the basis of geometrical parameters, charge analyses, reactivity indexes, and vibrational spectra. The calculated reactivity indexes (chemical potential, electronegativity, hardness, and electrophilicity) indicate that the most reactive functionalized POMs are those substituted by pi-acceptor ligands. These pi-acceptor ligands induce a decrease in the hardness and an increase in the chemical potential and electrophilicity, thus increasing the reactivity. Our calculations are in reasonable agreement with reported experimental data.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent5 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp0727594
dc.identifier.issn1089-5639
dc.identifier.pubmedidMEDLINE:17595070
dc.identifier.urihttps://doi.org/10.1021/jp0727594
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/78573
dc.identifier.wosidWOS:000247966600055
dc.information.autorucQuímica;Mac Leod-Carey D;S/I;158167
dc.information.autorucQuímica;Manríquez J;S/I;99234
dc.issue.numero28
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final6567
dc.pagina.inicio6563
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectOXO-NITROSYL COMPLEXES
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectCYCLOPHOSPHAZENE COMPLEX
dc.subjectORGANOIMIDO DERIVATIVES
dc.subjectELECTRONIC-STRUCTURE
dc.subjectRELATIVE BASICITIES
dc.subjectMOLECULAR-STRUCTURE
dc.subject2ND DERIVATIVES
dc.subjectMO
dc.subjectPOLYOXOMETALATE
dc.titlepi-donor/acceptor effect on lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands
dc.typeartículo
dc.volumen111
sipa.codpersvinculados158167
sipa.codpersvinculados99234
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Pi-donor_acceptor effect on lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands.pdf
Size:
2.69 KB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Artículos de revistas