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Using dispersion-corrected DFT methods, an exhaustive computational study of all possible complexes between the carbon nanorings, CNRs, [10]CPP and [6]CPPA with the fullerenes C50 and C76 was carried out. For C50, the two more favorable isomers (with D5h and D3 symmetry) were chosen, and for C76, the isomer with D2 symmetry (the most favorable isomer of the two that exist) was the selected one. After...
Ab initio and DFT methods were used in combination with various basis sets in order to examine the [4 + 2] Diels–Alder cycloaddition reactions of ethene with 1,3-butadiene, 1,2,4-pentatriene, and 1,2,4,5-hexatetraene with a view to elucidating the role of the allene group in this type of pericyclic reaction. Based on the calculations, the insertion of an allene group decreases the activation energy...
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