Quantum-chemical study of lutetium, ytterbium, and gadolinium phthalocyaninates PcLnCl
- Authors: Semenov S.G.1,2, Bedrina M.E.1, Egorov N.V.1, Titov A.V.1,2
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Affiliations:
- St. Petersburg State University
- National Research Centre “Kurchatov Institute,”
- Issue: Vol 86, No 5 (2016)
- Pages: 1095-1101
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/214981
- DOI: https://doi.org/10.1134/S1070363216050194
- ID: 214981
Cite item
Abstract
Structural parameters and IR spectra of the (1A1//C4v)-PcLuCl, (2B2//C4v)-PcYbCl, and (8A2//C4v)-PcGdCl molecules, (2A2//C4v)-Pc+LuCl, (3B1//C4v)-Pc+YbCl, and (9A1//C4v)-Pc+GdCl cations, (1Ag//D2h)-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 (1A1//C4v)-Pc177LuCl → (1A1//C4v)-(Pc177mHfCl)+ occurs with no significant change of the charge on the metal atom.
Keywords
About the authors
S. G. Semenov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg
M. E. Bedrina
St. Petersburg State University
Author for correspondence.
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
N. V. Egorov
St. Petersburg State University
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. V. Titov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg
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