Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/197612
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Navarro Maestro, Laia | - |
dc.contributor.author | Cirera Fernández, Jordi | - |
dc.date.accessioned | 2023-05-05T15:55:20Z | - |
dc.date.available | 2023-11-04T06:10:37Z | - |
dc.date.issued | 2022-11-04 | - |
dc.identifier.issn | 2052-1553 | - |
dc.identifier.uri | http://hdl.handle.net/2445/197612 | - |
dc.description.abstract | In this work, a systematic study on how the ligand design in the anionic spin-crossover system [Fe(OEt-L1-pH)(NCS)3]− can be used to achieve a high degree of tuning of its transition temperature (T1/2) is presented. Our calculations correctly reproduce the experimentally reported data and allow us to gain further and systematic insight on how to tune up or down the T1/2 value. The axial thiocyanate ligand can be replaced by similar groups (NCO−, NCSe− and NCBH3−) that allows for a large change in the T1/2 value, while a much finer degree of tuning can be achieved by functionalizing the para position of the pyridine groups. Altogether, [Fe(OEt-L1-pH)(NCS)3]− offers a unique platform to explore how ligand design can be realized to prepare new anionic SCO materials with tailored properties. | - |
dc.format.extent | 9 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/d2qi02163c | - |
dc.relation.ispartof | Inorganic Chemistry Frontiers, 2022, vol. 10, p. 250-258 | - |
dc.relation.uri | https://doi.org/10.1039/d2qi02163c | - |
dc.rights | (c) Royal Society of Chemistry, 2022 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Lligands | - |
dc.subject.classification | Complexos metàl·lics | - |
dc.subject.classification | Estructura electrònica | - |
dc.subject.other | Ligands | - |
dc.subject.other | Metal complexes | - |
dc.subject.other | Electronic structure | - |
dc.title | Exploring the computational design of anionic spin-crossover systems | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 730410 | - |
dc.date.updated | 2023-05-05T15:55:20Z | - |
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 | |
---|---|---|---|---|
730410.pdf | 3.67 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.