Within the density functional theory using the quantum-chemical program packages Priroda, Orca and Gaussian the role of dispersion interactions in calculations of activation parameters of the Diels-Alder reaction of C 60 fullerene with anthracene and tetracene has been analysed.
фуллерен С 60, антрацен, тетрацен, реакция Дильса-Альдера, энтальпия активации, дисперсионные взаимодействия, методы функционала плотности, модель Гримме DFT-D3(BJ), fullerene C 60, anthracene, tetracene, Diels-Alder reaction, activation enthalpy, dispersion interactions, density functional methods, Grimme DFT-D3(BJ) model
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