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


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.


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


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Nefedov, V.D., Tekster, E.N., and Toropova, M.A., Radiokhimiya (Radiochemistry), Moscow: Vysshaya Shkola, 1987.Google Scholar
  2. 2.
    Nefedov, V.D., Toropova, M.A., and Levchenko, A.V., Radiokhim., 1967, vol. 9, no. 1, p. 138Google Scholar
  3. 2a.
    Toropova, M.A., Nefedov, V.D., Levchenko, A.V., and Matveev, O.G., Radiokhim., 1968, vol. 10, no. 5, p. 613Google Scholar
  4. 2b.
    Toropova, M.A., Nefedov, V.D., Levchenko, A.V., and Saikov, Yu.P., Radiokhim., 1968, vol. 10, no. 5, p. 616.Google Scholar
  5. 3.
    Naumann, D. and Tyrra, W., J. Chem. Soc. Chem. Commun., 1989, no. 1, p. 47. DOI: 10.1039/C39890000047.CrossRefGoogle Scholar
  6. 4.
    Frohn, H.J. and Jakobs, S., J. Chem. Soc. Chem. Commun., 1989, no. 10, p. 625. DOI: 10.1039/C39890000625.CrossRefGoogle Scholar
  7. 5.
    Seidel, S. and Seppelt, K., Science, 2000, vol. 290, no. 5489, p. 117. DOI: 10.1126/science.290.5489.117.CrossRefGoogle Scholar
  8. 6.
    Drews, T., Seidel, S., and Seppelt, K., Angew. Chem. Int. Ed., 2002, vol. 41, no. 3, p. 454. DOI: 10.1002/1521-3773(20020201).CrossRefGoogle Scholar
  9. 7.
    Hwang, I.-C., Seidel, S., and Seppelt, K., Angew. Chem. Int. Ed., 2003, vol. 42, no. 36, p. 4392. DOI: 10.1002/anie.200351208.CrossRefGoogle Scholar
  10. 8.
    Carlson, T.A. and White, R.M., J. Chem. Phys., 1963, vol. 38, no. 9, p. 2075. DOI: 10.1063/1.1733935.CrossRefGoogle Scholar
  11. 9.
    Speranza, M., Chem. Rev., 1993, vol. 93, no. 8, p. 2933. DOI: 10.1021/cr00024a010.CrossRefGoogle Scholar
  12. 10.
    Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, Ö., Foresman, J.B., Ortiz, J.V., Cioslowski, J., and Fox, D.J., GAUSSIAN 09, Rev. C.01. Wallingford CT: Gaussian, Inc., 2010.Google Scholar
  13. 11.
    Dolg, M., Wedig, U., Stoll, H., and Preuss, H., J. Chem. Phys., 1987, vol. 86, no. 2, p. 866. DOI: 10.1063/1.452288.CrossRefGoogle Scholar
  14. 12.
    Andrae, D., Häussermann, U., Dolg, M., Stoll, H., and Preuss, H., Theor. Chim. Acta, 1990, vol. 77, no. 2, p. 123. DOI: 10.1007/BF01114537.CrossRefGoogle Scholar
  15. 13.
    Nicklass, A., Dolg, M., Stoll, H., and Preuss, H., J. Chem. Phys., 1995, vol. 102, no. 22, p. 8942. DOI: 10.1063/1.468948.CrossRefGoogle Scholar
  16. 14.
    Reed, A.E., Weinstock, R.B., and Weinhold, F., J. Chem. Phys., 1985, vol. 83, no. 2, p. 735. DOI: 10.1063/1.449486.CrossRefGoogle Scholar
  17. 15.
    Glendening, E.D., Reed, A.E., and Weinhold, F., NBO, Ver. 3.1.Google Scholar
  18. 16.
    Gilles, T., Gnann, R., Naumann, D., and Tebbe, K.-F., Acta Cryst. (C), 1994, vol. 50, no. 3, p. 411. DOI: 10.1107/S0108270193009898.Google Scholar
  19. 17.
    Frohn, H.-J., Klose, A., Schroer, T., Henkel, G., Buss, V., Opitz, D., and Vahrenhorst, R., Inorg. Chem., 1998, vol. 37, no. 19, p. 4884. DOI: 10.1021/ic9801903.CrossRefGoogle Scholar
  20. 18.
    Koppe, K., Frohn, H.-J., Mercier, P.A., and Schrobilgen, G.J., Inorg. Chem., 2008, vol. 47, no. 8, p. 3205. DOI: 10.1021/ic702259c.CrossRefGoogle Scholar
  21. 19.
    Semenov, S.G., Ionin, B.I., and Sigolaev, Yu.F., Russ. J. Gen. Chem., 2005, vol. 75, no. 11, p. 1706. DOI: 10.1007/s11176-005-0496-3.CrossRefGoogle Scholar
  22. 20.
    Naumann, D., Butler, H., Gnann, R., and Tyrra, W., Inorg. Chem., 1993, vol. 32, no. 6, p. 861. DOI: 10.1021/ic00058a018.CrossRefGoogle Scholar
  23. 21.
    Frohn, H.-J. and Bardin, V.V., Chem. Commun., 1999, no. 10, p. 919. DOI: 10.1039/A901380F.CrossRefGoogle Scholar
  24. 22.
    Goetschel, C.T. and Loos, K.R., J. Am. Chem. Soc., 1972, vol. 94, no. 9, p. 3018. DOI: 10.1021/ja00764a022.CrossRefGoogle Scholar
  25. 23.
    Semenov, S.G. and Sigolaev, Yu.F., Russ. J. Gen. Chem., 2006, vol. 76, no. 4, p. 580. DOI: 10.1134/S1070363206040153.CrossRefGoogle Scholar
  26. 24.
    Semenov, S.G. and Solov’eva, A.G., Russ. J. Gen. Chem., 2010, vol. 80, no. 11, p. 2314. DOI: 10.1134/S1070363210110149.CrossRefGoogle Scholar

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

Personalised recommendations