Abstract
The interaction of 4-fluorostyrene with 4-CN-PhNO2 in the presence of various solvents has been simulated by quantum chemistry methods. The reaction mechanism and activation barriers of its stages are proposed. The software package Gaussian03 was used for calculations. The optimal geometric parameters of the structures under study were obtained by means of the DFT/WB97XD/DGDZVP2 methods, the TD-SCF/DFT/WB97XD/DGDZVP2 and TD-SCF/DFT/PBEPBE/6-311g++(3d2f,3p2d) methods were used to calculate excited singlet and triplet states, and the IEFPCM model was employed to account for the solvent effects. The transition states were calculated by the TS method using the DFT/PBEPBE/6-311g++(3d2f,3p2d) method.
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Translated by S. Zatonsky
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Plekhovich, S.D., Zelentsov, S.V. & Grimova, I.T. Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile. High Energy Chem 57, 478–483 (2023). https://doi.org/10.1134/S0018143923060140
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DOI: https://doi.org/10.1134/S0018143923060140