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http://hdl.handle.net/2445/154554
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DC Field | Value | Language |
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dc.contributor.author | Cirera Fernández, Jordi | - |
dc.contributor.author | Ruiz Sabín, Eliseo | - |
dc.date.accessioned | 2020-03-31T15:29:04Z | - |
dc.date.available | 2020-03-31T15:29:04Z | - |
dc.date.issued | 2015-07-22 | - |
dc.identifier.issn | 2050-7526 | - |
dc.identifier.uri | http://hdl.handle.net/2445/154554 | - |
dc.description.abstract | A computational methodology to model the spin-transition in the dinuclear iron(II) systems [Fe(bt)(NCX)2]2(μ-bpym) and [Fe(pypzH)(NCX)]2(μ-pypz)2 (X = S, Se or BH3) is presented. Using the hybrid meta-GGA exchange-correlation functional TPSSh, accurate values for the thermochemical quantities associated with the different spin-states can be computed, and subsequently used to calculate the corresponding transition temperatures. This results also allow for the correct modeling of the spin-crossover curve, in agreement with the two-step or single-step nature experimentally reported for the transition. Our results indicate that the presence or absence of a two-step transition is mostly dominated by electronic effects and cooperativity between binding pockets plays a minor role. Insight in the electronic structure effects that enhance or suppress this behavior and its origins can be outlined from direct analysis of the relevant d-based molecular orbitals, which allows for a quantitative computational prediction to screen for new dinuclear systems with selected properties. | - |
dc.format.extent | 8 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/c5tc01304f | - |
dc.relation.ispartof | Journal of Materials Chemistry C, 2015, vol. 3, num. 30, p. 7954-7961 | - |
dc.relation.uri | https://doi.org/10.1039/c5tc01304f | - |
dc.rights | (c) Cirera Fernández, Jordi et al., 2015 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Spin (Física nuclear) | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Nuclear spin | - |
dc.title | Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 656348 | - |
dc.date.updated | 2020-03-31T15:29:04Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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656348.pdf | 3.77 MB | Adobe PDF | View/Open |
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