Modeling of the valence tautomeric transformation in heterometallic [Cr-Dhbq-Co] molecules
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ROMAN, Marianna, KLOKISHNER, Sophia I.. Modeling of the valence tautomeric transformation in heterometallic [Cr-Dhbq-Co] molecules. In: IFMBE Proceedings: . 4th International Conference on Nanotechnologies and Biomedical Engineering, Ed. 4, 18-21 septembrie 2019, Chişinău. Switzerland: Springer Nature Switzerland AG, 2020, Ediția 4, Vol.77, pp. 67-70. ISBN 978-303031865-9. ISSN 16800737. DOI: https://doi.org/10.1007/978-3-030-31866-6_14
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IFMBE Proceedings
Ediția 4, Vol.77, 2020
Conferința "Conference on Nanotechnologies and Biomedical Engineering"
4, Chişinău, Moldova, 18-21 septembrie 2019

Modeling of the valence tautomeric transformation in heterometallic [Cr-Dhbq-Co] molecules

DOI:https://doi.org/10.1007/978-3-030-31866-6_14

Pag. 67-70

Roman Marianna, Klokishner Sophia I.
 
Institute of Applied Physics
 
Proiecte:
 
Disponibil în IBN: 30 octombrie 2020


Rezumat

In the present communication we report a model that describes the valence tautomeric transformation in a crystal consisting of heterometallic [Cr-dhbq-Co] molecules. The model takes into account the states arising from two different configurations of the molecule, namely, Cr3+-dhsq3−-Co3+ and Cr3+-dhsq2−-Co2+, the Heisenberg exchange interaction between the dhsq3− ligand and the Cr3+ ion as well as the cooperative electron-deformational and dipole-dipole interactions. The problem is solved in the mean field approximation. The main peculiarities of the valence tautomeric transformation are elucidated. It is demonstrated that the electron transfer ligand-Co is accompanied not only by the significant increase of the effective magnetic moment but also by the appreciable change in the microscopic polarization. The model provides quite a good description of the experimental data on the temperature dependence of the effective magnetic moment in the [(Cr(SS-cth))(Co(RR-cth))(μ-dhbq)](PF6)3 compound.

Cuvinte-cheie
Effective magnetic moment, Intramolecular and cooperative interactions, Mean field approximation