Structural Chemistry

, Volume 26, Issue 1, pp 223–229 | Cite as

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

  • Ruslan M. Minyaev
  • Ivan A. Popov
  • Vitaly V. Koval
  • Alexander I. Boldyrev
  • Vladimir I. Minkin
Original Research


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.


Frame complexes Dodecahedrane analogs Chemical bonding 3c–2e bonds AdNDP Elf 



IAP and AIB thank the National Science Foundation (CHE-1361413) for their financial support. MRM and VVK thank the State Assignment of Russian Government for Research (Project N4.71.2014/K). VIM is gratefully acknowledged for financial support from the Council for Grants of the President of the Russian Federation for Support of Leading Scientific Schools (Grant No. NSh_927.2012.3). Compute, storage, and other resources from the Division of Research Computing in the Office of Research and Graduate Studies at Utah State University are gratefully acknowledged.

Supplementary material

11224_2014_540_MOESM1_ESM.doc (218 kb)
Supplementary material 1 (DOC 217 kb)


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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • Ruslan M. Minyaev
    • 1
  • Ivan A. Popov
    • 2
  • Vitaly V. Koval
    • 1
  • Alexander I. Boldyrev
    • 2
  • Vladimir I. Minkin
    • 1
  1. 1.Institute of Physical and Organic ChemistrySouthern Federal UniversityRostov-on-DonRussian Federation
  2. 2.Department of Chemistry and BiochemistryUtah State UniversityLoganUSA

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