Search for C60-based synthetic metals

C60 forms solvates with dimethylnaphthalenes (DMNAP) of either 1:1 or 1:2 molar ratio. All these solvates crystallize in the triclinic lattice with different lattice parameters. The C60(DMNAP)2 solvates decompose at approximately 80–120°C to the C60DMNAP solvates. At higher temperatures the second solvent molecule is released and C60 returns to the f.c.c. lattice. In our experiments we searched for C60-based solvates where, in the solid form, the π-electron-rich fragments of the solvent molecules might be forced to a close contact with fullerenes, thus leading to a deformation of molecules and an overlap of the molecular orbitals. Molecular mechanical methods were used to optimize the structure of the molecules in the lattice determined by X-ray diffraction and semi-empirical quantum chemistry methods to calculate the electronic structure of the solvates.