DUGiDocsA density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
dc.contributor.author
dc.date.accessioned
2015-11-06T11:22:15Z
dc.date.available
2015-11-06T11:22:15Z
dc.date.issued
2014
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1463-9076
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dc.description.abstract
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (MnII, FeII, CoII; CrIII, MnIII, FeIII, Co III; MnIV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes
dc.description.sponsorship
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), the DIUE of the Generalitat de Catalunya (project number 2009SGR528, Xarxa de Referencia en Quimica Teorica i Computacional), and the Serbian Ministry of Education and Science (Grant No. 172035). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c3cp55488k
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© Physical Chemistry Chemical Physics, 2014, vol. 16, núm. 28, p. 14514-14522
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
020646
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dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084