Standard

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 journalArticlepeer-review

Harvard

APA

Vancouver

Author

Shakhova, V. M. ; Semenov, S. G. ; Titov, A. V. / Quantum-chemical estimation of the relaxation of equilibrium structure upon radiochemical reactions of iodine-containing molecules and ions. In: Russian Journal of General Chemistry. 2015 ; Vol. 85, No. 10. pp. 2262-2267.

BibTeX

@article{1123948aa61045c5860ad41c478e4e0e,
title = "Quantum-chemical estimation of the relaxation of equilibrium structure upon radiochemical reactions of iodine-containing molecules and ions",
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.",
author = "Shakhova, {V. M.} and Semenov, {S. G.} and Titov, {A. V.}",
year = "2015",
doi = "10.1134/S1070363215100072",
language = "English",
volume = "85",
pages = "2262--2267",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "10",

}

RIS

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