D3-C32X2(X=H,Cl)的电子结构、核磁共振及振动光谱理论研究

Theoretical Study on Electronic Structure,Nuclear Magnetic Resonance and Vibration Spectrum of D3-C32X2(X=H,Cl)

本研究应用密度泛函理论在B3LYP/6-31G(d)水平上对D3-C32的二元氢、氯衍生化异构体进行几何优化。对优化结构的相对能量和前线轨道能级差的分析表明,D3-C32X2(X=H,Cl)在热力学上是稳定的。通过对衍生物的碳、氢以及氯的核磁共振以及振动频率计算,验证了衍生物D3-C32X2在势能面上的属性;结合D3-C32的表面静电势及结构特点发现,最易收到加成的位置是三个五元环共用的C 10顶点,从而明确了1-8加成的异构体D3-C32X2(X=H,Cl)在所研究的分子中最为稳定。

In this study,the theory of density functional was used to geometrically optimize the binary hydrogen and chlorine-derived isomers of D3-C32 at the B3LYP/6-31G(d)level.The analysis of relative energy and HOMO-LUMO for optimized structure showed that D3-C32X2(X=H,Cl)was thermodynamically stable.The properties of the derivative D3-C32X2 on the potential energy surface were verified by nuclear magnetic resonance and vibration frequency calculations of the carbon,hydrogen,and chlorine of the derivative.Combined with the electrostatic potential and structu-ral characteristics of D3-C32,it was found that the most easily added position was the C10 apex shared by the three five-dollar rings.The 1-8 added isomer D3-C32X2(X=H,Cl)was the most stable among the molecules studied.