Toward (car)borane-based molecular magnets

In a previous work, we reported the electronic structure of dimer diradicals composed of two S = ½ closo-carborane CB<inf>11</inf>H<inf>12</inf>· structural units (Theor. Chem. Acc. (2013) 132: 1329). That work has been extended here in order to describe a linear dimer, a lin...

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Detalles Bibliográficos
Autores principales: Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Michl, J.
Formato: JOUR
Materias:
Carboranes
Heisenberg coupling constants
Heisenberg spin Hamiltonian
Spin population
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n2_p_Oliva
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:In a previous work, we reported the electronic structure of dimer diradicals composed of two S = ½ closo-carborane CB<inf>11</inf>H<inf>12</inf>· 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 –CH<inf>2</inf>– 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. © 2015, Springer-Verlag Berlin Heidelberg.

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