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Article Abstract
Dicarboranes generally adopt global minimum predicted by the well-known Wade-Mingos rules, although one classical non-closo structure in the benzvalene form has long been pursued and later synthesized. Here we predicted two new non-closo global minima for 6-vertex dicarboranes (C2B4R6), i.e., trigonal bipyramid (R = SH) and butterfly (R = Cl, NH2, OH, F). The long expected classical benzvalene-like structure, however, is not the global minimum for any of the nine substituents.
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