Abstract:
The electron-rich, concave face of corannulene makes it an ideal candidate to host
electron-deficient fullerenes, such as C60. The host–guest system is dominated by weak
van derWaals interactions. Modelling of the C60@corannulene complex was carried out
with nine different density functionals: B3LYP, B97-D, BP86, CAM-B3LYP, M06-2X,
PW91, t-HCTH, wB97X, and wB97X-D, using the 6-31G(d) basis set. Results indicated
that the functionals including an empirical dispersion correction term, B97-D
and wB97X-D, gave the most reliable binding energy values when compared with ab
initio SCS-MP2 benchmark computations. Additionally, a number of complexes with
functionalised corannulene bowls were modelled at the wB97X-D/6-31G(d) level, with
NMR calculations performed at the GIAO/wB97X-D/dec-6-31G(d) level. A linear trend
was revealed between the number of substituents on corannulene and the strength of
binding within complex with C60. Calculated 1H NMR Dd values for methyl groups on
methyl substituted corannulene bowls were also linearly dependent on binding energy.
Further results are reported here.
