Studies of quantum chemistry on fullerene C36 and their derivatives C36H2n

The molecular geometry and electronic structure of fullerene C-36 isomers with C-2v, D-2d, D-3h and D-6h symmetries and hydrofullerenes C36H2n of D-2d, D-3h and D-6h isomers with different quantum states are studied at the 3-21G level of the theory using density functional B3LYP and ab initio HF methods. The results of calculations show that the effect of electronic correlation have an important influence. Their most stable structures are D-6h isomer with a quantum stae (3)A(2u) among C-36 and hydrofullerene C36H12 of D-3h isomer with a quantum state (1)A(1)' adding hydrogen at C2 position among C36H2n.