Russian Journal of General Chemistry

, Volume 86, Issue 11, pp 2515–2519 | Cite as

Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates)

  • S. G. Semenov
  • M. E. BedrinaEmail author
  • A. V. Titov


DFT calculations with B3LYP and PBE0 functionals have been carried out to determine the structural parameters, vibrational frequencies, and quadrupole moments of double-decker heavy lanthanide phthalocyaninates Pc2Lu, (Pc2Lu)+, (Pc2Lu), Pc2Yb, (Pc2Yb)+, and (Pc2Yb). Free valence of the Pc moiety [0.5 in Pc2Lu and Pc2Yb; 1.0 in (Pc2Lu)+ and (Pc2Yb)+] is delocalized in small fractions over the carbon atoms. The Pc2Lu и Pc2Yb molecules have a high electron affinity (3.2 eV) and a low ionization potential (6.1–6.3 eV). Calculations predict formation of quadruple-decker supercomplex Yb(Pc2Lu)2 from two Pc2Lu molecules and an Yb atom via an exothermic process. The equilibrium structure of the molecules and ions can be characterized by D4d point symmetry group.


bis(phthalocyaninate) tetrakis(phthalocyaninate) structure ionization potential electron affinity quadrupole moment free valence DFT method 


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  1. 1.
    Semenov, S.G. and Bedrina, M.E., Russ. J. Gen. Chem., 2016, vol. 86, no. 5, p. 1095. doi 10.1134/S1070363216050194CrossRefGoogle Scholar
  2. 2.
    de Cian, A., Moussavi, M., Fischer, J., and Weiss, R., Inorg. Chem., 1985, vol. 24, no. 20, p. 3162. doi 10.1021/ic00214a016CrossRefGoogle Scholar
  3. 3.
    Markovitsi, D., Tran-Thi, T.-H., Even, R., and Simon, J., Chem. Phys. Lett., 1987, vol. 137, no. 2, p. 107. doi 10.1016/0009-2614(87)80313-5CrossRefGoogle Scholar
  4. 4.
    Castaneda, F., Piechocki, C., Plichon, V., Simon, J., and Vaxiviere, J., Electrochim. Acta, 1986, vol. 31, no. 1, p. 131. doi 10.1016/0013-4686(86)80074-3CrossRefGoogle Scholar
  5. 5.
    Clarisse, C. and Riou, M.T., Inorg. Chim. Acta, 1987, vol. 130, no. 1, p. 139. doi 10.1016/S0020-1693(00) 85943-5CrossRefGoogle Scholar
  6. 6.
    Ishikawa, N., Ohno, O., and Kaizu, Y., Chem. Phys. Lett., 1991, vol. 180, nos. 1–2, p. 51. doi 10.1016/0009- 2614(91)87115-RCrossRefGoogle Scholar
  7. 7.
    Takatsuka, K., Fueno, T., and Yamaguchi, K., Theor. Chim. Acta, 1978, vol. 48, no. 3, p. 175. doi 10.1007/BF00549017CrossRefGoogle Scholar
  8. 8.
    Semenov, S.G., Bedrina, M.E., Klemeshev, V.A., and Makarova, M.V., Opt. Spektrosk., 2014, vol. 117, no. 4, p. 173. doi 10.1134/S0030400X14100191CrossRefGoogle Scholar
  9. 9.
    Zhang, Y., Cai, X., Qi, D., Yao, P., Bian, Y., and Jiang, J., Chem. Phys. Chem., 2008, vol. 9, no. 5, p. 781. doi 10.1002/cphc.200700843Google Scholar
  10. 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, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., and Fox, D.J., GAUSSIAN 09, Rev. D.01, Wallingford CT Gaussian, 2013.Google Scholar

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© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  1. 1.Konstantinov Petersburg Nuclear Physics InstituteNational Research Center “Kurchatov Institute,”St. PetersburgRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia

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