Browsing 2022 by Author "BALAN, Iolanta"

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Confirmarea DFT a formării complecșilor cu transfer de sarcină în reacții ale acizilor organici antioxidanți cu radicalii DPPH• și ABTS•+: rolul crucial al solvenților

GORBACHEV, Mikhail; GORINCHOY, Natalia; BALAN, Iolanta; ARSENE, Ion (Universitatea de Stat din Tiraspol, 2022)

Basing on the DFT calculations it was shown that the formation of the charge transfer complexes in reactions of organic antioxidant acids with the DPPH• and ABTS•+ radicals can be realized in two stages. At the first step, ...
Originea Pseudo Jahn-Teller a barierei de energie a transferului de proton în dimerii protonați

BALAN, Iolanta; GORBACHEV, Mikhail; GORINCHOY, Natalia; ARSENE, Ion (Universitatea de Stat din Tiraspol, 2022)

The Pseudo Jahn-Teller origin of the proton transfer energy barrier in MHM+ protonbound dimers is revealed by ab initio calculations of their electronic structures and energy curves of the adiabatic potential. The vibronic ...

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