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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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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DOI: https://doi.org/10.1007/s00214-014-1611-5