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Scientific Review. Chemical sciences

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ELECTRONIC STRUCTURE AND FEATURES OF EXCITED STATES OF THE LANTHANUM (III) COMPLEX: QUANTUM CHEMICAL SIMULATIONS

Харченко В.И., Алексейко Л.Н., Курбатов И.А., Мирочник А.Г., Чередниченко А.И., Жихарева П.А.
In order to explain features of the excited singlet and triplet electronic states and the luminescence mechanism of the lanthanum (III) complex La(NO3)3(HMPA)3 (HMPA - hexamethylphosphortriamide), the electronic structure of the complex in the ground and excited states was studied by quantum chemical methods. The structure and spectral properties of the complex were simulated by the density functional methods DFT and TDDFT with hybrid exchange-correlation functional PBE0, and the Stuttgart pseudopotential and basis ECP-MWB in the vacuum approximation. The explanation was done of features of the experimental electronic absorption and luminescence spectra. To determine an effect of mechanical stress, the simulated shift of the molecular layers was performed in the (La(NO3)3(HMPA)3)4 cluster. The estimation was given for the effect of dislocation on electronic structure of the molecular system. According to the simulations, the conclusions were done on the mechanism of luminescence, possibility of the luminescence control in nanostructured materials was discussed.