D3-C42X2(X=H,F,Cl)的密度泛函理论研究

Density functional theory studies on fullerenes D3-C42X2(X=H,F,Cl)

应用密度泛函理论B3LYP在6-31G(d)水平上对D3-C42的衍生物D3-C42X2(X=H,F,Cl)进行几何优化,从总能量、反应热以及前线分子轨道HOMO-LUMO能级角度判断,D3-C42X2(X=H,F,Cl)在热力学上是稳定的,相同衍生位置的C—F键的强度最大,C—Cl键比C—H键稍强。经过振动频率计算验证衍生物在势能面上的属性后,进一步明确1-4加成的异构体D3-C42X2-2-9(X=H,F,Cl)在所研究的分子中较为稳定。

Based on the B3LYP density functional,the 6-31G(d)-base set of functions is employed to geometry optimize the derivatives D3-C42X2(X=H,F,Cl)of fullerene D3-C42.The calculation results indicate that D3-C42X2(X=H,F,Cl)is thermodynamically stable from the point of total energy,reaction heat and frontier molecular orbit HOMO-LUMO energy level.At the same derivative position,the strongest bond energy is C—F bond,and the C—Cl bond is slightly stronger than C—H bond.Through the vibrational frequency calculation,the property of potential energy of derivatives is verified,and it is further definite that the most advantage of derivation is a 1-4 addition,the most stable isomer is D3-C42X2-2-9(X=H,F,Cl).