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Title: | Electronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes |
Author: | Cirera Fernández, Jordi Ruiz Sabín, Eliseo |
Keywords: | Ferro Lligands Iron Ligands |
Issue Date: | 15-Jan-2018 |
Publisher: | American Chemical Society |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.7b02592 |
It is part of: | Inorganic Chemistry, 2018, vol. 57, num. 2, p. 702-709 |
URI: | http://hdl.handle.net/2445/154698 |
Related resource: | https://doi.org/10.1021/acs.inorgchem.7b02592 |
ISSN: | 0020-1669 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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