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
Publicado: 2015
Materias:
Carboranes
Heisenberg coupling constants
Heisenberg spin Hamiltonian
Spin population
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n2_p_Oliva
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n2_p_Oliva
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v134_n2_p_Oliva
record_format dspace
spelling paper:paper_1432881X_v134_n2_p_Oliva2023-06-08T16:14:15Z Toward (car)borane-based molecular magnets 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. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n2_p_Oliva 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
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.
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
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n2_p_Oliva
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n2_p_Oliva
_version_ 1768544428148916224

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