摘要
用密度泛函理论 (DFT)B3LYP方法 ,在 6 3 1G 水平上系统研究了具有D2d对称性的C3 6分子形成的二聚体 (C3 6) 2 的可能的稳定结构及其稳定性 .结果表明 ,两个C3 6的六元环面对面、由两个C(2 )—C(2 )连接而成且具有C2v对称性的结构的能量最低 .在所研究的二聚体 (C3 6) 2 中 ,C3 6笼间键长在 1 5 3 0× 10 -1～ 1 660× 10 -1nm范围内 ,说明C3 6单体间仍以共价键结合 .(C3 6) 2 的稳定性以及笼间键长与成键原子的位置密切相关 .本文还给出了计算所得 (C3 6) 2 的电子结构 ,并讨论了其对(C3 6) 2 性质的影响 .此外 ,在B3LYP/6 3 1G 水平上对最稳定的二聚体C2v(C3 6) 2 结构作了振动频率分析 ,并对振动光谱特征进行了讨论 .
The possible stable structures of dimer ((C 36) 2) of D 2dC 36 are investigated using B3LYP hybrid Hartree-Fock/density-functional-theory method at 6-31G* level. The most energetically favorable structure is predicted to be the C 2v isomer, in which the two hexagonal planes of C 36 facing to each other are joined by two C(2)-C(2) bonds. The calculated bond length is in the range of 1.530×10 -1-1.660×10 -1 nm between the two C 36 cages for all the (C 36) 2 studied here, which indicates that the two C 36 are still bounded covalently. The stability and the lengths of bonds linking the two C 36 cages are highly correlated to the binding position. The electronic structures and their influences on the properties of (C 36) 2 are also discussed. Moreover vibrational frequency analysis of the most stable structure is studied, and the characteristic of vibrational spectrum is also given.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第1期53-57,共5页
Acta Chimica Sinica
基金
国家自然科学基金 (No.2 98730 0 7)资助项目
