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https://hdl.handle.net/2445/154698
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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 | 2020-04-01T10:28:28Z | - |
dc.date.available | 2020-04-01T10:28:28Z | - |
dc.date.issued | 2018-01-15 | - |
dc.identifier.issn | 0020-1669 | - |
dc.identifier.uri | https://hdl.handle.net/2445/154698 | - |
dc.description.abstract | A computational study of the spin-crossover behavior in the family [(Cp-R)(2)Mn] (R = Me, Pr-i, Bu-t) is presented. Using the OPBE functional, the different electronic and steric effects over the metal's ligand field are studied, and trends in the spin-crossover-temperature (T-1/2) behavior are presented in terms of the cyclopentadienyl (Cp) ligand functionalization. Our calculations outlined a delicate balance between both electronic and steric effects. While an increase in the number of electron donating groups increases the spin-crossover temperature (T-1/2) to the point that the transition is suppressed and only the low-spin state is observed, steric effects play an opposite role, increasing the distance between the Cp rings, which in turns shifts T-1/2 to lower values, eventually stabilizing the high-spin state. Both effects can be rationalized by exploring the electronic structure of such systems in terms of the relevant d-based molecular orbitals. | - |
dc.format.extent | 8 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.7b02592 | - |
dc.relation.ispartof | Inorganic Chemistry, 2018, vol. 57, num. 2, p. 702-709 | - |
dc.relation.uri | https://doi.org/10.1021/acs.inorgchem.7b02592 | - |
dc.rights | (c) American Chemical Society , 2018 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Ferro | - |
dc.subject.classification | Lligands | - |
dc.subject.other | Iron | - |
dc.subject.other | Ligands | - |
dc.title | Electronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 679218 | - |
dc.date.updated | 2020-04-01T10:28:29Z | - |
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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679218.pdf | 509.21 kB | Adobe PDF | View/Open |
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