MOLECULAR MAGNETISM IN LINEAR CARBORANE POLYRADICALS BY MEANS OF LOCAL SPINS

A. TORRE; D.R. ALCOBA; O.B. OÑA; G.E. MASSACCESI; L. LAIN; J.M. OLIVA

Simposio; I "Julio Palacios" International Symposium; 2016

The electronic structure of simple polyhedral polyradicals composed of S=½ closo-carborane CB11H12 structural units was recently reported [1,2]. Those works have been extended here in order to describe linear polyradical structures 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 linear chains, providing the evaluation of spin-exchange coupling constants and the analysis of their transferability.[1] J.M. Oliva, D.R. Alcoba, L. Lain, A. Torre, Theor. Chem. Acc. 132 (2013) 1329.[2] J.M. Oliva, D.R. Alcoba, O.B. Oña, A. Torre, L. Lain, J. Michl, Theor. Chem. Acc. 134 (2015) 9.