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https://dipositint.ub.edu/dspace/handle/2445/197612
Title: | Exploring the computational design of anionic spin-crossover systems |
Author: | Navarro Maestro, Laia Cirera Fernández, Jordi |
Keywords: | Lligands Complexos metàl·lics Estructura electrònica Ligands Metal complexes Electronic structure |
Issue Date: | 4-Nov-2022 |
Publisher: | Royal Society of Chemistry |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1039/d2qi02163c |
It is part of: | Inorganic Chemistry Frontiers, 2022, vol. 10, p. 250-258 |
URI: | http://hdl.handle.net/2445/197612 |
Related resource: | https://doi.org/10.1039/d2qi02163c |
ISSN: | 2052-1553 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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730410.pdf | 3.67 MB | Adobe PDF | View/Open |
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