DFT Studies on Structures, Stabilities, and Electron Affinities of closo-Supercarboranes C2Bn-2Hn (n=13-20)
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AbstractStructures, stabilities, and electron affinities of closo-supercarboranes C2Bn-2Hn (n = 13-20) were studied with the aid of DFT calculations. The results regarding the relative stability of positional isomers for each closo-supercarborane can be well understood with the qualitative rules established on the basis of early studies on 5- to 12-vertex carboranes C2Bn-2Hn (n = 5-12). The calculated cumulative BH addition energies for the most stable CAd (CAd = carbon-atoms-adjacent) and CAp (CAp = carbon-atoms-apart) positional isomers (using the equation 1,2-C2B10H12 + (n - 12) BHinc -> C2Bn-2Hn (n = 13-20), where BHinc is set as the energy difference between B6H10 and B5H9) suggest that the thermodynamic stability should not be the reason for nonobservation of 15-vertex CAp closo-carborane and other larger closo-supercarboranes C2Bn-2Hn (n = 16-20), and effort toward their synthesis is worth spending. The calculated HOMO-LUMO energy gaps show the relatively low chemical stability of 15-vertex closo-carboranes, explaining the difficulty of their experimental synthesis. Among these closo-supercarboranes studied, the 17-vertex carborane is predicted to be the most stable one, thus the most plausible target for experimental synthesis.
All Author(s) ListZhang JJ, Lin ZY, Xie ZW
Journal nameOrganometallics
Volume Number34
Issue Number23
Pages5576 - 5588
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesChemistry; Chemistry, Inorganic & Nuclear; Chemistry, Organic

Last updated on 2020-25-11 at 02:11