| This project focuses on the theoretical study of the reaction mechanism of bis-addition reaction of methyl azide with C60 in terms of quantum chemical calculations. The geometry structures and the energy results of the stationary points along the reaction process have also been investigated.There are three possible isomers for the mono-adduct derived from the reaction of C60 with methyl azide, CH3N3, namely the 5/6-6-open, the 5/6-5-open, and the 6/6-close. Full geometry optimizations without symmetry constraints were carried out with AM1 semi-empirical method firstly. In order to improve the accuracy of the energy results, single-point energies for the three isomers were further evaluated by B3LYP method at the AM1-optimized geometries employing 6-31G** basis set (B3LYP/6-31G**//AM1). Comparisons among geometries and the energy results of the three isomers... |
