Research output: Contribution to journal › Article › peer-review
Quantum-chemical estimation of the relaxation of equilibrium structure upon radiochemical reactions of iodine-containing molecules and ions. / Shakhova, V. M.; Semenov, S. G.; Titov, A. V.
In: Russian Journal of General Chemistry, Vol. 85, No. 10, 2015, p. 2262-2267.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Quantum-chemical estimation of the relaxation of equilibrium structure upon radiochemical reactions of iodine-containing molecules and ions
AU - Shakhova, V. M.
AU - Semenov, S. G.
AU - Titov, A. V.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
U2 - 10.1134/S1070363215100072
DO - 10.1134/S1070363215100072
M3 - Article
VL - 85
SP - 2262
EP - 2267
JO - Russian Journal of General Chemistry
JF - Russian Journal of General Chemistry
SN - 1070-3632
IS - 10
ER -
ID: 4021315