Advertisement

Russian Journal of General Chemistry

, Volume 86, Issue 5, pp 1095–1101 | Cite as

Quantum-chemical study of lutetium, ytterbium, and gadolinium phthalocyaninates PcLnCl

  • S. G. Semenov
  • M. E. Bedrina
  • N. V. Egorov
  • A. V. Titov
Article

Abstract

Structural parameters and IR spectra of the (1 A 1//C 4v )-PcLuCl, (2 B 2//C 4v )-PcYbCl, and (8 A 2//C 4v )-PcGdCl molecules, (2 A 2//C 4v )-Pc+LuCl, (3B1//C 4v )-Pc+YbCl, and (9 A 1//C 4v )-Pc+GdCl cations, (1 A g //D 2h )-PcLuCl2LuPc dimer, and PcLuCl···PcLuCl coaxial molecular pair have been simulated using the DFT (U) PBE0/SDD method. The PcLnCl (Ln = Lu, Yb, Gd) molecules have exhibited the equilibrium Ln–N bond length of 222, 223, and 230 pm, the Ln–Cl bond length of 245, 246, and 253 pm, the dipole moment of 4.73, 4.57, and 4.84 D directed from Cl to Ln, and ionization potential of 6.6 eV. β-Decay (1 A 1//C 4v )-Pc177LuCl → (1 A 1//C 4v )-(Pc177mHfCl)+ occurs with no significant change of the charge on the metal atom.

Keywords

phthalocyanine chloride lanthanide IR spectrum dipole moment ionization potential β-decay 177Lu 177mHf 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Askarov, K.A., Berezin, B.D., Bystritskaya, E.V., Golubchikov, O.A., Koifman, O.I., Kuz’mickii, V.A., Mairanovskii, V.G., Ponomarev, G.V., Rish, M.A., Smirnov, B.R., Solov’ev, K.N., Cvirko, M.P., and Yartsev, E.I., Porfiriny spektroskopiya, elektrokhimiya, primenenie (Porphyrins: Spectroscopy, Electrochemistry, and Application), Moscow: Nauka, 1987.Google Scholar
  2. 2.
    Zhang, X., Zhang, Y., and Jiang, J., Spectrochim. Acta (A), 2004, vol. 60, no. 10, p. 2195. DOI: 10.1016/jsaa.2003.11.015.CrossRefGoogle Scholar
  3. 3.
    Zhang, Y., Zhang, X., Liu, Z., Xu, H., and Jiang, J., Vibr. Spectr., 2006, vol. 40, no. 2, p. 289. DOI: 10.1016/jvibspec.2005.11.004.CrossRefGoogle Scholar
  4. 4.
    Liu, Z., Zhang, X., Zhang, Y., and Jiang, J., Spectrochim. Acta (A), 2007, vol. 67, no. 5, p. 1232. DOI: 10.1016/jsaa.2006.10.013.CrossRefGoogle Scholar
  5. 5.
    Andzelm, J., Rawlett, A.M., Orlicki, J.A., Snyder, J.F., and Baldridge, K.K., J. Chem. Theory Comp., 2007, vol. 3, no. 3, p. 870. DOI: 10.1021/ct700017b.CrossRefGoogle Scholar
  6. 6.
    Strenalyuk, T., Samdal, S., and Volden, H.V., J. Phys. Chem. (A), 2007, vol. 111, no. 47, p. 12011. DOI: 10.1021/jp8074455n.CrossRefGoogle Scholar
  7. 7.
    Strenalyuk, T., Samdal, S., and Volden, H.V., J. Phys. Chem. (A), 2008, vol. 112, no. 38, p. 9075. DOI: 10.1021/jp804105d.CrossRefGoogle Scholar
  8. 8.
    Strenalyuk, T., Samdal, S., and Volden, H.V., J. Phys. Chem. (A), 2008, vol. 112, no. 40, p. 10046. DOI: 10.1021/jp804809e.CrossRefGoogle Scholar
  9. 9.
    Semenov, S.G. and Bedrina, M.E., Russ. J. Gen. Chem., 2009, vol. 79, no. 8, p. 1741. DOI: 10.1134/S1070363209080271.CrossRefGoogle Scholar
  10. 10.
    Semenov, S.G. and Bedrina, M.E., J. Struct. Chem., 2010, vol. 51, no. 3, p. 570. DOI: 10.1007/s10947-010- 0082-3.CrossRefGoogle Scholar
  11. 11.
    Semenov, S.G. and Bedrina, M.E., J. Struct. Chem., 2010, vol. 51, no. 4, p. 758. DOI: 10.1007/s10947-010- 0111-2.CrossRefGoogle Scholar
  12. 12.
    Semenov, S.G. and Bedrina, M.E., J. Struct. Chem., 2011, vol. 52, no. 5, p. 996.CrossRefGoogle Scholar
  13. 13.
    Semenov, S.G., Bedrina, M.E., Klemeshev, V.A., and Makarova, M.V., Opt. & Spectrosc., 2014, vol. 117, no. 4, p. 173. DOI: 10.1134/S0030400X14100191.CrossRefGoogle Scholar
  14. 14.
    Basova, T.V., Kiselev, V.G., Latteyer, F., Peisert, H., and Chasse, T., Appl. Surf. Sci., 2014, vol. 322, p. 242. DOI: 10.1016/japsusc.2014.10.093.CrossRefGoogle Scholar
  15. 15.
    Gerasymchuk, Yu., Tomachynski, L., Guzik, M., Koll, A., Janski, J., Guyot, Y., Strek, W., Boulon, G., and Legendziewicz, J., J. Photochem. Photobiol. (A), 2015, vol. 309, p. 65. DOI: 10.1016/jjphotochem.2015.04.022.CrossRefGoogle Scholar
  16. 16.
    Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1996, vol. 77, no. 18, p. 3865. DOI: 10.1103/PhysRevLett.77.3865; Phys. Rev. Lett., 1997, vol. 78, no. 7, p. 1396. DOI: 10.1103/PhysRevLett.78.1396.CrossRefGoogle Scholar
  17. 17.
    Adamo, C. and Barone, V., J. Chem. Phys., 1999, vol. 110, no. 13, p. 6158. DOI: 10.1063/1.478522.CrossRefGoogle Scholar
  18. 18.
    Dolg, M., Stoll, H., Savin, A., and Preuss, H., Theor. Chim. Acta, 1989, vol. 75, no. 3, p. 173. DOI: 10.1007/BF00528565CrossRefGoogle Scholar
  19. 18a.
    Dolg, M., Stoll, H., and Preuss, H., J. Chem. Phys., 1989, vol. 90, no. 3, p. 1730. DOI: 10.1063/1.456066CrossRefGoogle Scholar
  20. 18b.
    Andrae, D., Häussermann, U., Dolg, M., Stoll, H., and Preuss, H., Theor. Chim. Acta, 1990, vol. 77, no. 2, p. 123. DOI: 10.1007/BF01114537CrossRefGoogle Scholar
  21. 18c.
    Cao, X. and Dolg, M., J. Chem. Phys., 2001, vol. 115, no. 16, p. 7348. DOI: 10.1063/1.1406535.CrossRefGoogle Scholar
  22. 19.
    McWeeny, R., J. Chem. Phys., 1951, vol. 19, no. 12, p. 1614. DOI: 10.1063/1.1748146.CrossRefGoogle Scholar
  23. 20.
    Mulliken, R.S., J. Chem. Phys., 1955, vol. 23, no. 10, p. 1833. DOI: 10.1063/1.1740588.CrossRefGoogle Scholar
  24. 21.
    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
  25. 22.
    Krasnov, K.S., Fillipenko, N.V., Bobkova, V.A., Lebedeva, N.L., Morozov, E.V., Ustinova, T.I., and Romanova, G.A., Molekulyarnye postoyannye neorganicheskikh soedinenii (Molecular Constants of Inorganic Compounds), Leningrad Khimiya, 1979.Google Scholar
  26. 23.
    Berkowitz, J., J. Chem. Phys., 1979, vol. 70, no. 6, p. 2819. DOI: 10.1063/1.437867.CrossRefGoogle Scholar
  27. 24.
    Shakhova, V.M., Semenov, S.G., and Titov, A.V., Russ. J. Gen. Chem., 2015, vol. 85, no. 10, p. 2262. DOI: 10.1134/S1070363215100072.CrossRefGoogle Scholar
  28. 25.
    Vasilenko, I.Ya. and Vasilenko, O.I., Biologicheskoe deistvie produktov yadernogo deleniya (Biological Effects of Nuclear Fission Products), Moscow BINOM, 2011.Google Scholar
  29. 26.
    Nohr, R.S. and Wynne, K.J., J. Chem. Soc. Chem. Commun., 1981, no. 23, p. 1210. DOI: 10.1039/c39810001210.CrossRefGoogle Scholar
  30. 27.
    Wynne, K.J., Inorg. Chem., 1985, vol. 24, no. 9, p. 1339. DOI: 10.1021/ic00203a015.CrossRefGoogle Scholar
  31. 28.
    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, D.01. Wallingford CT Gaussian, Inc., 2010}, 2013.Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  • S. G. Semenov
    • 1
    • 2
  • M. E. Bedrina
    • 1
  • N. V. Egorov
    • 1
  • A. V. Titov
    • 1
    • 2
  1. 1.St. Petersburg State UniversitySt. PetersburgRussia
  2. 2.National Research Centre “Kurchatov Institute,”B.P. Konstantinov Petersburg Nuclear Physics InstituteSt. PetersburgRussia

Personalised recommendations