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Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

preprint
submitted on 23.02.2021, 19:33 and posted on 24.02.2021, 11:54 by Florian Matz, Jordi Cirera

In this work, we present a computational study using density functional theory (DFT) on how the single functionalization of the cyclopentadienyl ligand in
[(Cp1-R)2Mn] systems can be used to tune the spin-crossover properties in such systems. Using the OLYP functional, accurate values for the transition temperature (T1/2) can be obtained, and our DFT methodology can be used to explore the effect that different substituents have on tuning such quantity. In particular, we show that the electronic structure of the [(Cp1-R)2Mn] can be tuned via the R group, allowing for a fine-tuning degree of the T1/2 that expands between 0 and 400 K. Our results allow for a rational design of new manganocene based systems with tailored SCO properties.

Funding

Ramon y Cajál research contract (RYC2018-024682-I)

María de Maeztu excellence program (MDM-2017-0767)

Erasmus+

History

Email Address of Submitting Author

florian.matz@pci.uni-hannover.de

Institution

Leibniz University Hanover

Country

Germany

ORCID For Submitting Author

0000-0001-5670-8057

Declaration of Conflict of Interest

There are no conflicts of interest to declare.

Licence

Exports