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Pure Appl. Chem., 2009, Vol. 81, No. 4, pp. 719-729

Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks

Josep M. Oliva1, Douglas J. Klein2, Paul von Ragué Schleyer3 and Luis Serrano-Andrés4

1 "Rocasolano" Institute of Physical Chemistry, CSIC, ES-28006 Madrid, Spain
2 Texas A&M University at Galveston, Galveston, TX 77553-1675, USA
3 Center for Computational Chemistry, University of Georgia, Athens, GA 30602, USA
4 Institute of Molecular Science, University of València, ES-46071 València, Spain

Abstract: The 12 cage-anchoring points of the very stable icosahedral ortho-, meta-, and para-carborane allow the design of multidimensional architectures provided new self-assembling routes are devised. We provide bases for constructing carborane molecular architectures through high-level quantum chemical computations. We consider ejection mechanisms for the inner atom/ion in endohedral carborane complexes, singlet-triplet energy gaps in carborane biradicals, as well as geometry reorganization in carborane neutral and dianionic triplet states. These features, explored in monomers, are starting points for the design of molecular architectures based on electronic structure properties of carborane assemblies.