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
id todo:paper_1432881X_v134_n2_p_Oliva
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spelling todo:paper_1432881X_v134_n2_p_Oliva2023-10-03T16:14:06Z Toward (car)borane-based molecular magnets Oliva, J.M. Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Michl, J. Carboranes Heisenberg coupling constants Heisenberg spin Hamiltonian Spin population 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n2_p_Oliva
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Carboranes
Heisenberg coupling constants
Heisenberg spin Hamiltonian
Spin population
spellingShingle Carboranes
Heisenberg coupling constants
Heisenberg spin Hamiltonian
Spin population
Oliva, J.M.
Alcoba, D.R.
Oña, O.B.
Torre, A.
Lain, L.
Michl, J.
Toward (car)borane-based molecular magnets
topic_facet Carboranes
Heisenberg coupling constants
Heisenberg spin Hamiltonian
Spin population
description 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.
format JOUR
author Oliva, J.M.
Alcoba, D.R.
Oña, O.B.
Torre, A.
Lain, L.
Michl, J.
author_facet Oliva, J.M.
Alcoba, D.R.
Oña, O.B.
Torre, A.
Lain, L.
Michl, J.
author_sort Oliva, J.M.
title Toward (car)borane-based molecular magnets
title_short Toward (car)borane-based molecular magnets
title_full Toward (car)borane-based molecular magnets
title_fullStr Toward (car)borane-based molecular magnets
title_full_unstemmed Toward (car)borane-based molecular magnets
title_sort toward (car)borane-based molecular magnets
url http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n2_p_Oliva
work_keys_str_mv AT olivajm towardcarboranebasedmolecularmagnets
AT alcobadr towardcarboranebasedmolecularmagnets
AT onaob towardcarboranebasedmolecularmagnets
AT torrea towardcarboranebasedmolecularmagnets
AT lainl towardcarboranebasedmolecularmagnets
AT michlj towardcarboranebasedmolecularmagnets
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