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Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex

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Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex

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dc.contributor.author Piñeiro López, Lucía es_ES
dc.contributor.author Ortega Villar, Norma es_ES
dc.contributor.author Muñoz Roca, María del Carmen es_ES
dc.contributor.author Molnar, Gabor es_ES
dc.contributor.author Cirera, Jordi es_ES
dc.contributor.author Moreno Esparza, Rafael es_ES
dc.contributor.author Ugalde Saldivar, Victor M. es_ES
dc.contributor.author Bousseksou, Azzedine es_ES
dc.contributor.author Ruiz, Eliseo es_ES
dc.contributor.author Real, Jose A. es_ES
dc.date.accessioned 2016-12-12T10:57:34Z
dc.date.available 2016-12-12T10:57:34Z
dc.date.issued 2016-08
dc.identifier.issn 0947-6539
dc.identifier.uri http://hdl.handle.net/10251/75106
dc.description.abstract The highly stable nitrosyl iron(II) mononuclear complex [Fe(bztpen)(NO)](PF6)(2) (bztpen=N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethylenediamine) displays an S=1/2 <-> S=3/2 spin crossover (SCO) behavior (T-1/2=370 K, Delta H= 12.48 kJmol(-1), Delta S=33 JK(-1) mol(-1)) stemming from strong magnetic coupling between the NO radical (S=1/2) and thermally interconverted (S=0 <-> S=2) ferrous spin states. The crystal structure of this robust complex has been investigated in the temperature range 120-420 K affording a detailed picture of how the electronic distribution of the t(2g)-e(g) orbitals modulates the structure of the {FeNO}(7) bond, providing valuable magneto-structural and spectroscopic correlations and DFT analysis. es_ES
dc.description.sponsorship The research reported here was supported by the Spanish Ministerio de Economia y Competitividad (MINECO) and FEDER funds (CTQ2013-46275-P, CTQ2015-64579-C3-1-P, and Unidad de Excelencia Maria de Maeztu MDM-2015-0538) and the Generalitat Valenciana (PROMETEO/2012/049). L.P.L. thanks the Generalitat Valenciana and the Universidad de Valencia for a predoctoral fellowship. J.C. and E.R. thank the Generalitat de Catalunya for a Beatriu de Pinos grant and an ICREA Academia award, respectively. en_EN
dc.language Inglés es_ES
dc.publisher Wiley es_ES
dc.relation.ispartof Chemistry - A European Journal es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Antiferromagnetic coupling es_ES
dc.subject Molecular structures es_ES
dc.subject Nitrosyl complexes es_ES
dc.subject Spin crossover es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1002/chem.201601172
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//CTQ2013-46275-P/ES/SENSORES Y MEMORIAS BASADOS EN MATERIALES BIESTABLES CON TRANSICION DE ESPIN/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//CTQ2015-64579-C3-1-P/ES/ESTRUCTURA ELECTRONICA Y PROPIEDADES DE MOLECULAS Y SOLIDOS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MDM-2015-0538/ES/INSTITUTO DE CIENCIA MOLECULAR/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//PROMETEO%2F2012%2F049/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Escuela Técnica Superior de Ingeniería del Diseño - Escola Tècnica Superior d'Enginyeria del Disseny es_ES
dc.description.bibliographicCitation Piñeiro López, L.; Ortega Villar, N.; Muñoz Roca, MDC.; Molnar, G.; Cirera, J.; Moreno Esparza, R.; Ugalde Saldivar, VM.... (2016). Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex. Chemistry - A European Journal. 22(36):12741-12751. https://doi.org/10.1002/chem.201601172 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1002/chem.201601172 es_ES
dc.description.upvformatpinicio 12741 es_ES
dc.description.upvformatpfin 12751 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 22 es_ES
dc.description.issue 36 es_ES
dc.relation.senia 320125 es_ES
dc.identifier.eissn 1521-3765
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder Generalitat de Catalunya es_ES
dc.contributor.funder Universitat de València es_ES


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