Structure and Energetics of (C60)22+ Conformers: Quantum Chemical Studies

Bulletin of the Korean chemical society

Kee Hag Lee¹  Wang Ro Lee¹  Changhoon Lee¹  Sung Soo Park¹ 

关键词: Ab initio quantum chemical methods;    Fullerenes dimer dication;    Conformer;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.

【 授权许可】

Unknown