Skip to main content
SpringerLink
Log in

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

  • Published:
Russian Journal of General Chemistry Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Nefedov, V.D., Tekster, E.N., and Toropova, M.A., Radiokhimiya (Radiochemistry), Moscow: Vysshaya Shkola, 1987.

    Google Scholar 

  2. Nefedov, V.D., Toropova, M.A., and Levchenko, A.V., Radiokhim., 1967, vol. 9, no. 1, p. 138

    CAS  Google Scholar 

  3. Toropova, M.A., Nefedov, V.D., Levchenko, A.V., and Matveev, O.G., Radiokhim., 1968, vol. 10, no. 5, p. 613

    CAS  Google Scholar 

  4. Toropova, M.A., Nefedov, V.D., Levchenko, A.V., and Saikov, Yu.P., Radiokhim., 1968, vol. 10, no. 5, p. 616.

    CAS  Google Scholar 

  5. Naumann, D. and Tyrra, W., J. Chem. Soc. Chem. Commun., 1989, no. 1, p. 47. DOI: 10.1039/C39890000047.

    Article  Google Scholar 

  6. Frohn, H.J. and Jakobs, S., J. Chem. Soc. Chem. Commun., 1989, no. 10, p. 625. DOI: 10.1039/C39890000625.

    Article  Google Scholar 

  7. Seidel, S. and Seppelt, K., Science, 2000, vol. 290, no. 5489, p. 117. DOI: 10.1126/science.290.5489.117.

    Article  CAS  Google Scholar 

  8. Drews, T., Seidel, S., and Seppelt, K., Angew. Chem. Int. Ed., 2002, vol. 41, no. 3, p. 454. DOI: 10.1002/1521-3773(20020201).

    Article  CAS  Google Scholar 

  9. Hwang, I.-C., Seidel, S., and Seppelt, K., Angew. Chem. Int. Ed., 2003, vol. 42, no. 36, p. 4392. DOI: 10.1002/anie.200351208.

    Article  CAS  Google Scholar 

  10. Carlson, T.A. and White, R.M., J. Chem. Phys., 1963, vol. 38, no. 9, p. 2075. DOI: 10.1063/1.1733935.

    Article  CAS  Google Scholar 

  11. Speranza, M., Chem. Rev., 1993, vol. 93, no. 8, p. 2933. DOI: 10.1021/cr00024a010.

    Article  CAS  Google Scholar 

  12. 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. Dolg, M., Wedig, U., Stoll, H., and Preuss, H., J. Chem. Phys., 1987, vol. 86, no. 2, p. 866. DOI: 10.1063/1.452288.

    Article  CAS  Google Scholar 

  14. 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.

    Article  CAS  Google Scholar 

  15. Nicklass, A., Dolg, M., Stoll, H., and Preuss, H., J. Chem. Phys., 1995, vol. 102, no. 22, p. 8942. DOI: 10.1063/1.468948.

    Article  CAS  Google Scholar 

  16. Reed, A.E., Weinstock, R.B., and Weinhold, F., J. Chem. Phys., 1985, vol. 83, no. 2, p. 735. DOI: 10.1063/1.449486.

    Article  CAS  Google Scholar 

  17. Glendening, E.D., Reed, A.E., and Weinhold, F., NBO, Ver. 3.1.

  18. 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. 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.

    Article  CAS  Google Scholar 

  20. 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.

    Article  CAS  Google Scholar 

  21. 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.

    Article  CAS  Google Scholar 

  22. Naumann, D., Butler, H., Gnann, R., and Tyrra, W., Inorg. Chem., 1993, vol. 32, no. 6, p. 861. DOI: 10.1021/ic00058a018.

    Article  CAS  Google Scholar 

  23. Frohn, H.-J. and Bardin, V.V., Chem. Commun., 1999, no. 10, p. 919. DOI: 10.1039/A901380F.

    Article  Google Scholar 

  24. Goetschel, C.T. and Loos, K.R., J. Am. Chem. Soc., 1972, vol. 94, no. 9, p. 3018. DOI: 10.1021/ja00764a022.

    Article  CAS  Google Scholar 

  25. Semenov, S.G. and Sigolaev, Yu.F., Russ. J. Gen. Chem., 2006, vol. 76, no. 4, p. 580. DOI: 10.1134/S1070363206040153.

    Article  CAS  Google Scholar 

  26. Semenov, S.G. and Solov’eva, A.G., Russ. J. Gen. Chem., 2010, vol. 80, no. 11, p. 2314. DOI: 10.1134/S1070363210110149.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. St. Petersburg State University, St. Petersburg, Russia

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

  2. Research Center “Kurchatovskii Institute,”, Konstantinov Petersburg Institute of Nuclear Physics, Orlova Roshcha, Gatchina, 188300, Russia

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

Authors
  1. V. M. Shakhova
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. S. G. Semenov
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. A. V. Titov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to V. M. Shakhova.

Additional information

Original Russian Text © V.M. Shakhova, S.G. Semenov, A.V. Titov, 2015, published in Zhurnal Obshchei Khimii, 2015, Vol. 85, No. 10, pp. 1630–1636.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

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. Russ J Gen Chem 85, 2262–2267 (2015). https://doi.org/10.1134/S1070363215100072

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070363215100072

Keywords

Search

Navigation