Abstract:
Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12 . connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures. Each cage possesses one unpaired electron and the total system can thus be coupled to a singlet or a triplet state. Numerical determinations using the spin-projected method with a hybrid B3LYP functional show that these compounds have singlet ground states with low singlet-triplet energy gaps of 0.004 eV (acetylene bridge), 0.080 eV (ethylene bridge) and 0.0005 eV (ethane bridge). Spin population analyses point out a left/right localized spin distribution in the spin-projected wave function. The possibility of mapping these results onto a Heisenberg spin Hamiltonian is considered, in order to predict low-lying excited states in extended carborane chains. © Springer-Verlag Berlin Heidelberg 2013.
Registro:
Documento: |
Artículo
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Título: | Electronic structure studies of diradicals derived from closo-carboranes |
Autor: | Oliva, J.M.; Alcoba, D.R.; Lain, L.; Torre, A. |
Filiación: | Instituto de Química-Física Rocasolano, Consejo Superior de Investigaciones Científicas, 28006 Madrid, Spain Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina Departamento de Química Física, Universidad del País Vasco, Apdo. 644, 48080 Bilbao, Spain
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Palabras clave: | Carboranes; Heisenberg coupling constants; Heisenberg spin hamiltonian; Spin population |
Año: | 2013
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Volumen: | 132
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Número: | 3
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Página de inicio: | 1
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Página de fin: | 6
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DOI: |
http://dx.doi.org/10.1007/s00214-012-1329-1 |
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_v132_n3_p1_Oliva |
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Citas:
---------- APA ----------
Oliva, J.M., Alcoba, D.R., Lain, L. & Torre, A.
(2013)
. Electronic structure studies of diradicals derived from closo-carboranes. Theoretical Chemistry Accounts, 132(3), 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1---------- CHICAGO ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A.
"Electronic structure studies of diradicals derived from closo-carboranes"
. Theoretical Chemistry Accounts 132, no. 3
(2013) : 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1---------- MLA ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A.
"Electronic structure studies of diradicals derived from closo-carboranes"
. Theoretical Chemistry Accounts, vol. 132, no. 3, 2013, pp. 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1---------- VANCOUVER ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A. Electronic structure studies of diradicals derived from closo-carboranes. Theor. Chem. Acc. 2013;132(3):1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1