Studies of quantum chemistry on fullerene C-36 and their derivatives C36H2n

The molecular geometry and electronic structure of fullerene C-36 isomers w ith 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 met hods. The results of calculations show that the effect of electronic correl ation have an important influence. Their most stable structures are D-6h is omer 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 amo ng C36H2n.