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QUANTUM-CHEMICAL CALCULATIONS OF VIBRATIONAL STRUCTURE AND IONIZATION OF THE LANTHANUM (III) CHELATE COMPLEX

Харченко В.И., Алексейко Л.Н., Чередниченко А.И., Курбатов И.А.
In order to explain the vibrational structure and characteristics of ionization of the chelate lanthanum (III) complex La(NO3)3(HMPA)3 (HMPA - hexamethylphosphotriamide), its structural parameters and electronic structure in the ground and ionized states was studied by the quantum chemical method within the density functional theory. The vibrational structure of this complex was calculated by the DFT method with the hybrid exchange-correlation functional PBE0, Stuttgart pseudopotential and basis ECP46MWB (La) in the vacuum approximation. Features of its experimental vibrational and XPS spectra were specified. According to the performed simulations, the conclusions were done about the most likely centers of ionization of this molecular system. An effect of the geometry change on the compound vibrational structure was revealed. Assumptions were suggested about the relationship between the ligand electronic parameters, the main vibrational modes and ionization of this chelate lanthanum (III) compound.