Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules View Full Text


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Article Info

DATE

2014-12-03

AUTHORS

Ruslan M. Minyaev, Ivan A. Popov, Vitaly V. Koval, Alexander I. Boldyrev, Vladimir I. Minkin

ABSTRACT

Stability of the new B80H20, C80H20, and Al80H20 frame complexes containing tetrahedral B4H, C4H, and Al4H fragments instead of the C–H fragments at the vertices of the dodecahedron scaffold, respectively, is predicted based on the DFT formalism (B3LYP/6-311+G(d, p)). AdNDP, NBO, and Elf analyses have shown that the chemical bonding in C80H20 can be described in terms of classical 2c–2e C–C σ bonds, while electron-deficient B80H20 and Al80H20 analogs are shown to exhibit both 2c–2e and 3c–2e σ bonds, responsible for the bonding between and within tetrahedral fragments, respectively. More... »

PAGES

223-229

References to SciGraph publications

  • 2014-07-13. Observation of an all-boron fullerene in NATURE CHEMISTRY
  • 2012-09. Supertetrahedrane and its boron analogs in RUSSIAN CHEMICAL BULLETIN
  • 2010-10-20. Supertetrahedrane—A new possible carbon allotrope in DOKLADY CHEMISTRY
  • 2014-04-17. Supertetrahedral aluminum and silicon structures and their hybrid analogues in RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
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    http://scigraph.springernature.com/pub.10.1007/s11224-014-0540-1

    DOI

    http://dx.doi.org/10.1007/s11224-014-0540-1

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