What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred? Academic Article

abstract

• Structures, relative stabilities, singlet-triplet gaps, and the ground-state character of mono- and diradicals derived from the three icosahedral carborane cage isomers have been computed by unrestricted broken-symmetry DFT and by CASPT2 methods. Whereas the bond dissociation energies (BDE) leading to the carborane monoradicals are close to the benzene BDE, the most stable carborane radicals are derived from dissociations of hydrogens farthest away from the carbon atoms. All the monomeric carborane diradicals are determined to have singlet ground states. However, the energetic accessibility of triplet states in some of the species offers the potential of building diradical multidimensional carborane network architectures with interesting magnetic properties.

authors

• Klein, Douglas

published proceedings

• J Chem Theory Comput

author list (cited authors)

• Serrano-Andrés, L., Klein, D. J., Schleyer, P., & Oliva, J. M..

citation count

• 31

complete list of authors

• Serrano-Andrés, Luis||Klein, Douglas J||Schleyer, Paul von Ragué||Oliva, Josep M

publication date

• August 2008

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Chemical Theory and Computation  Journal

keywords

• 0905 Civil Engineering

PubMed Central ID

• 26631709

Digital Object Identifier (DOI)

• 10.1021/ct800150h

start page

• 1338

end page

• 1347

volume

• 4

issue

• 8

URL

• http://dx.doi.org/10.1021/ct800150h