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

V. M. Shakhova, S. G. Semenov, A. V. Titov

Research output

2 Citations (Scopus)

Abstract

Energy of vibrational relaxation E (r) upon nuclear beta-decay of the Ph2I+, C2F3I, (C-4v )- and (D-2v )- 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.
Original languageEnglish
Pages (from-to)2262-2267
Number of pages6
JournalRussian Journal of General Chemistry
Volume85
Issue number10
DOIs
Publication statusPublished - 2015

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