INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5)
Autor/es:
J.M. OLIVA; D.R. ALCOBA; O.B. OÑA; A. TORRE; L. LAIN; J. MICHL
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2016 vol. 135 p. 83 - 83
ISSN:
1432-881X
Resumen:
[Erratum to: Theor Chem Acc (2015) 134:9 DOI 10.1007/s00214-014-1611-5] In a previous work, we reported the electronic structure of dimer diradicals composed of two S = ½ closo-carborane CB11H·12 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 spinexchange coupling constants.
