X-ray crystal structures of 3c·toluene (left), 3d·toluene (middle) and 4c·toluene (right)

June 05, 2024

• Title:       

  X-ray crystal structures of 3c·toluene (left), 3d·toluene (middle) and 4c·toluene (right)

• Image Source:

  Syntheses and crystal structures of azafulleroid and aziridinofullerene bearing silyl or germyl benzene

• Mark:

  Fig. 3

• Associated context:

  The C1–C6 addition geometry and distance (1.590 (4) Å) for 4c suggests the presence of a [6,6] transannular bond between C1 and C6,  and the aza-cyclopropane (aziridine) structure shown in Fig. 3. The distance is of the same order of magnitude as in C60CPh(Ph-  (OMe)2) methanofullerene (1.614 (7) Å) and C60C(Ph-OMe)2 met-  hanofullerene (1.625 Å). B3LYP/6-31G** calculations were also in good agreement with the transannular bond length: 2.157 Å for  3c, 2.160 Å for 3d, and 1.592 Å for 4c.