We study the Si doping of contiguous pentagons in the non-IPR C60(D3) and C70(C2v), and SW-defective IPR C60 fullerenes. At that point, Diels–Alder [4 + 2] cycloaddition between butadiene, as diene, and the dangling bonds of silicon dimers of contiguous pentagons in these Si-doped fullerenes, as dienophile, are investigated. The binding energies of 8.05–E8.65 eV/atom are obtained for Si-doping of pentagon–pentagon junctions in C60(D3), C70(C2v), and C60-SW fullerenes, whereupon the quasi-tetrahedral bonding configurations of silicon atoms dependent on sp3 hybridization are formed. Calculated NICS values show Si-doping of pentagon–pentagon junctions prompts strengthened induced diatropic ring currents in heterofullerenes, because of the safeguarding of the conjugated pattern of the hexagonal rings. The results also suggest the higher tendency of charged Si-doped non-IPR fullerenes C54Si66− and C64Si66− to cycloaddition. While the first [4 + 2] cycloaddition leads to an increase in the electrophilicity of the products, electrophilicity decreases with further cycloadditions.
Graphic abstract2021年2月17日我们研究了非IPR C 60(D 3)和C 70(C 2v)和SW缺陷型IPR C 60富勒烯中连续五边形的Si掺杂。那时,研究了丁二烯(作为二烯)与这些掺Si富勒烯(作为亲二烯体)...硅掺杂的非IPR和SW缺陷富勒烯的五边形连接处硅-硅键的狄尔斯-阿尔德环加成; Maryam Anafcheh, Haniyeh Khanmohammadi, Mansour Zahedi; Monatsh. Chem.; Monatshefte für Chemie - Chemical Monthly; X-MOL我们研究了非IPR C 60（D 3）和C 70（C 2v）和SW缺陷型IPR C 60富勒烯中连续五边形的Si掺杂。那时，研究了丁二烯（作为二烯）与这些掺Si富勒烯（作为亲二烯体）中相邻五边形的硅二聚体的悬空键之间的狄尔斯-阿尔德[4 + 2]环加成反应。Si掺杂C 60（D 3），C 70（C 2v）和C 60 -SW富勒烯中的五边形-五边形结时，获得的结合能为8.05-E8.65 eV /原子。于是，准四面体硅原子的键构型取决于sp 3杂交形成。计算得出的NICS值表明，由于保护了六边形环的共轭图案，五边形-五边形结的Si掺杂促使杂富勒烯中诱导的变径环电流增强。结果还表明带电荷的硅掺杂的非IPR富勒烯C 54 Si 6 6-和C 64 Si 6 6-有更高的环加成趋势。虽然第一个[4 + 2]环加成反应会导致产物的亲电性增加，但随着进一步的环加成反应，亲电性会下降。 图形摘要硅掺杂的非IPR和SW缺陷富勒烯的五边形连接处硅
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