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Russian Journal of General Chemistry

, Volume 85, Issue 10, pp 2262–2267 | Cite as

Quantum-chemical estimation of the relaxation of equilibrium structure upon radiochemical reactions of iodine-containing molecules and ions

  • V. M. ShakhovaEmail author
  • S. G. Semenov
  • A. V. Titov
Article

Abstract

Energy of vibrational relaxation E r upon nuclear β-decay of the Ph2I+, C2F3I, (C4v )- and (С2v )- C2B4H5I, (D 5d )-C2B10H10I2 iodine-containing compounds as well as undecafluorinated and hexachlorinated anions of iodocarba-closo-dodecaborane has been determined using the PBE0/SDD and MP2full/SDD quantum-chemical methods. Diphenyliodonium Ph2I+ is directly converted into PhXe+ and Ph+ cations pair. The PhXe+ cation can be stabilized via ortho-fluorination of the phenyl substituent.

Keywords

nuclear β-decay organoxenon compound closo-carborane xenon–boron bond DFT MP2 

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Copyright information

© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  • V. M. Shakhova
    • 1
    • 2
    Email author
  • S. G. Semenov
    • 1
    • 2
  • A. V. Titov
    • 1
    • 2
  1. 1.St. Petersburg State UniversitySt. PetersburgRussia
  2. 2.Research Center “Kurchatovskii Institute,”Konstantinov Petersburg Institute of Nuclear PhysicsOrlova Roshcha, GatchinaRussia

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