Molecular structure of the fullerene C70 at 825°C:: quantum-chemical molecular dynamics simulations

Molecular dynamics simulations on semi-empirical AM1 and PM3 potential energy surfaces have been performed for C70 at the temperature of a recent electron diffraction experiment (825°C). Compared with the equilibrium structure, the average CC bond lengths are increased uniformly by ca. 0.01 إ at 825°C. Due to the lack of specific temperature effects, the simulations do not support the interpretation of the electron diffraction data in terms of exceptionally long equatorial bonds.