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Toward (car)borane-based molecular magnets

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An Erratum to this article was published on 10 March 2016

Abstract

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 spin-exchange coupling constants.

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Acknowledgments

This study has been financially supported by the Projects CTQ2009-13652 (MICINN, Spain), i-COOP-2013 COOP20040 (Consejo Superior de Investigaciones Científicas), UBACYT 20020100100197 (Universidad de Buenos Aires, Argentina), PIP No. 11220090100061 (Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina), GIU12/09 and UFI11/07 (Universidad del País Vasco, Spain). We thank the Universidad del País Vasco and the Consejo Superior de Investigaciones Científicas for allocation of computational resources.

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Authors and Affiliations

  1. Instituto de Química-Física “Rocasolano”, Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain

    Josep M. Oliva

  2. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina

    Diego R. Alcoba

  3. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Cientícas y Técnicas, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Diego R. Alcoba

  4. 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, 1900, La Plata, Argentina

    Ofelia B. Oña

  5. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain

    Alicia Torre & Luis Lain

  6. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10, Prague 6, Czech Republic

    Josef Michl

Authors
  1. Josep M. Oliva
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  2. Diego R. Alcoba
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  3. Ofelia B. Oña
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  4. Alicia Torre
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  5. Luis Lain
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  6. Josef Michl
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Corresponding author

Correspondence to Josep M. Oliva.

Additional information

Published as part of the special collection of articles derived from the 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014).

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Oliva, J.M., Alcoba, D.R., Oña, O.B. et al. Toward (car)borane-based molecular magnets. Theor Chem Acc 134, 9 (2015). https://doi.org/10.1007/s00214-014-1611-5

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