Determination Of Exchange Coupling Constants In Linear Polyradicals By Means Of Local Spins

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

Castellon de la Plana

Congreso; Tenth Congress On Electronic Structure: Principles And Applications (ESPA-2016); 2016

Universitat Jaume I

Recently, we reported the electronic structure of simple polyhedral polyradicals composed of S=½ closo-carborane CB11H12. structural units [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. References [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.