Toward (car)borane-based molecular magnets

0462608 - ÚOCHB 2017 DE eng C - Konferenční příspěvek (zahraniční konf.)
Oliva, J. M. - Alcoba, D. R. - Ona, O. B. - Torre, A. - Lain, L. - Michl, Josef
Toward (car)borane-based molecular magnets.
9th Congress on Electronic Structure: Principles and Applications (ESPA 2014). A Conference Selection from Theoretical Chemistry Accounts. Berlin: Springer, 2016 - (Ruiz-Lopez, M.; Olivares del Valle, F.), s. 69-76. Highlights in Theoretical Chemistry, 11. ISBN 978-3-662-48793-8. ISSN 2194-8666.
[Congress on Electronic Structure: Principles and Applications (ESPA 2014) /9./. Badajoz (ES), 02.07.2014-04.07.2014]
Institucionální podpora: RVO:61388963
Klíčová slova: carboranes * spin population * Heisenberg spin Hamiltonian * Heisenberg coupling
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

In a previous work, we reported the electronic structure of dimer diradicals composed of two S = 1/2 closo-carborane CB11H12 center dot structural units (Theor. Chem. Acc. (2013) 132: 1329). That work has been extended here in order to describe a linear dimer, a linear and a cyclical trimer, and a tetrahedral structure of these units connected by means of a -CH2- bridge. A mapping of the resulting spin states onto a Heisenberg spin Hamiltonian is proposed for these new chains providing the evaluation of spin-exchange coupling constants.
Trvalý link: http://hdl.handle.net/11104/0262030