Synthesis of a new cavitand. 2 C-60 complex

A new cavitand 2 and its complexation with fullerene to afford complex 3 wa s prepared and characterized by spectroscopic methods. Macrocycle 2 was stu died in solution by NMR, and in the solid state by C-13 CP-MAS, NMR and X-r ay diffraction. The macrocycle 2 can host 2 fullerene C-60 molecules in its structure. For the complex 3, pi-pi, CH-pi and n-pi interactions were obse rved by C-13 CP-MAS and FTIR spectroscopy. MM and MD calculations were carr ied out.