Quantum-chemical study of lutetium, ytterbium, and gadolinium phthalocyaninates PcLnCl
- Авторы: Semenov S.1,2, Bedrina M.1, Egorov N.1, Titov A.1,2
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Учреждения:
- St. Petersburg State University
- National Research Centre “Kurchatov Institute,”
- Выпуск: Том 86, № 5 (2016)
- Страницы: 1095-1101
- Раздел: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/214981
- DOI: https://doi.org/10.1134/S1070363216050194
- ID: 214981
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Аннотация
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.
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Об авторах
S. Semenov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg
M. Bedrina
St. Petersburg State University
Автор, ответственный за переписку.
Email: m.bedrina@mail.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
N. Egorov
St. Petersburg State University
Email: m.bedrina@mail.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. Titov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg