DUGiDocsSpin state relaxation of iron complexes: The case for OPBE and S12g
dc.contributor.author
dc.date.accessioned
2019-09-10T09:48:33Z
dc.date.available
2019-09-10T09:48:33Z
dc.date.issued
2015-11-10
dc.identifier.issn
0352-5139
dc.identifier.uri
dc.description.abstract
The structures of nine iron complexes that show a diversity of experimentally observed spin ground states are optimized and analyzed with Density Functional Theory (DFT). An extensive validation study of the new S12g functional is performed, with the discussion concerning the influence of the environment, geometry and its overall performance based on the comparison with the well proven OPBE functional. The OPBE and S12g functionals give the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well it can be considered a reliable tool for studying spin state energetics in complicated transition metal systems
dc.description.sponsorship
Ministerio de Ciencia e Innovación (MICINN, project CTQ2011-25086/BQU), the Ministerio de Economia y Competitividad (MINECO, project CTQ2014-59212/BQU) and the DIUE of the Generalitat de Catalunya (project 2014SGR1202, and Xarxa de Referència en Química Teòrica i Computacional); MICINN and the FEDER fund (European Fund for Regional Development) under grant UNGI10-4E-801, and the Serbian Ministry of Education and Science (Grant No. 172035). This work was performed in the framework of the COST action CM1305 "Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio)" (STSM reference: ECOST-STSM-CM1305-27360)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Serbian Chemical Society
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P/ES/SPIN STATE AND ENZYMATIC CATALYSIS BASED ON BOTTOM-UP COMPUTATIONAL DESIGN/
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.2298/JSC150611068G
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Journal of the Serbian Chemical Society, 2015, vol. 80, núm. 11, p. 1399-1410
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Articles publicats (D-Q)
dc.rights
Attribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.uri
dc.subject
dc.title
Spin state relaxation of iron complexes: The case for OPBE and S12g
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
024573
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1820-7421