Towards (Car)Borane-Based Molecular Magnets

J.M. OLIVA; D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; J. MICHL

Highlights in Theoretical Chemistry

Springer-Verlag

Lugar: Berlin; Año: 2016; p. 69 - 76

In a previous work, we reported the electronic structure of dimer diradicals composed of two S = 1/2 closo -carborane CB11H12(·) 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.