Abstract:
In a previous work, we reported the electronic structure of dimer diradicals composed of two S = ½ closo-carborane CB11H12· 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 spin-exchange coupling constants. © 2015, Springer-Verlag Berlin Heidelberg.
Registro:
Documento: |
Artículo
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Título: | Toward (car)borane-based molecular magnets |
Autor: | Oliva, J.M.; Alcoba, D.R.; Oña, O.B.; Torre, A.; Lain, L.; Michl, J. |
Filiación: | Instituto de Química-Física “Rocasolano”, Consejo Superior de Investigaciones Científicas, Madrid, 28006, Spain Departamento de Física, Universidad de Buenos Aires, Buenos Aires, Argentina Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Cientícas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina Departamento de Química Física, Universidad del País Vasco, Apdo. 644, Bilbao, 48080, Spain Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague 6, 166 10, Czech Republic
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Palabras clave: | Carboranes; Heisenberg coupling constants; Heisenberg spin Hamiltonian; Spin population |
Año: | 2015
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Volumen: | 134
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Número: | 2
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DOI: |
http://dx.doi.org/10.1007/s00214-014-1611-5 |
Título revista: | Theoretical Chemistry Accounts
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Título revista abreviado: | Theor. Chem. Acc.
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ISSN: | 1432881X
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n2_p_Oliva |
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Citas:
---------- APA ----------
Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L. & Michl, J.
(2015)
. Toward (car)borane-based molecular magnets. Theoretical Chemistry Accounts, 134(2).
http://dx.doi.org/10.1007/s00214-014-1611-5---------- CHICAGO ----------
Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Michl, J.
"Toward (car)borane-based molecular magnets"
. Theoretical Chemistry Accounts 134, no. 2
(2015).
http://dx.doi.org/10.1007/s00214-014-1611-5---------- MLA ----------
Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Michl, J.
"Toward (car)borane-based molecular magnets"
. Theoretical Chemistry Accounts, vol. 134, no. 2, 2015.
http://dx.doi.org/10.1007/s00214-014-1611-5---------- VANCOUVER ----------
Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Michl, J. Toward (car)borane-based molecular magnets. Theor. Chem. Acc. 2015;134(2).
http://dx.doi.org/10.1007/s00214-014-1611-5