Oxidation states from wave function analysis
dc.contributor.author
dc.date.accessioned
2015-10-20T13:34:41Z
dc.date.available
2015-10-20T13:34:41Z
dc.date.issued
2015-04-14
dc.identifier.issn
1549-9618
dc.identifier.uri
dc.description.abstract
We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular system, from which oxidation states can be inferred. The method can be applied for any level of theory for which the first-order density matrix is available, and unlike others, it is not restricted to transition metal complexes. The method relies on the so-called spin-resolved effective atomic orbitals which for the present purpose is extended here to deal with molecular fragments/ligands. We describe in detail the most important points of the new scheme, in particular the hierarchical fragment approach devised for practical applications. A number of transition metal complexes with different formal oxidation states and spin states and a set of organic and inorganic compounds are provided as illustrative examples of the new scheme. Challenging systems such as transition state structures are also tackled on equal footing
dc.description.sponsorship
Financial help from projects CTQ2011-23441/BQU, UNGI08-4E-003, and SGR528 is acknowledged. E.R-C. acknowledges support from Grant No. AP2008-01231 and from CIG No. PCI09-GA-2011-294240. V.P. acknowledges support from Grant No. BES-2012-052801 and from CTQ2011-23156/BQU
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/
info:eu-repo/grantAgreement/MEC//UNGI08-4E-003/ES/Clúster de PCs para cálculo intensivo en química cuántica/
AGAUR/2009-2014/2009 SGR-528
dc.relation.isformatof
Versió postprint del document publicat a: http://dx.doi.org/10.1021/ct501088v
dc.relation.ispartof
© Journal of Chemical Theory and Computation, 2015, vol. 11, núm. 4, p. 1501-1508
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.title
Oxidation states from wave function analysis
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/294240/EU/Development of new non-empirical DFT functionals./NEWDFTFUNCT
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
023362
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1549-9626