利用密度泛函理论研究六种多环芳烃的分子结构以及拉曼光谱

利用DFT理论B3LYP/6-31+G(d, p)方法对六种PAHs分子进行理论计算, 可以得到六种多环芳烃分子的分子构型信息, 其中包括具体的键长、键角以及整个分子的长宽信息, 从而为我们能够更加深入地理解稠环芳烃的大小与环糊精内腔的尺寸匹配效应对SERS增强效果的影响提供了理论依据; 还利用Gaussview对这些分子的拉曼光谱给出具体的峰位, 并对计算出的六种多环芳烃的拉曼光谱进行主要峰位的指认。通过与实验测得拉曼光谱的对应关系, 从而对实验所得的拉曼光谱在理论上进行了有力的补充。

Density Functional Theory Studies on Molecular Structures and Raman Spectroscopy of Polycyclic Aromatic Hydrocarbons

In this article,the molecular structures and Raman spectra of PAHs(anthracene,pyrene,chrysene,triphenylene,coronene) were studied by using B3LYP/6-31+G(d,p) method,as well as were investigated by Raman spectroscopy.The molecular structures contain molecular bond length,bond angle and the whole molecular size.By these molecular information we can deeply understand matching mechanism between the size of PAHs molecules and the cavity of β-CD,and provide theory support for SERS enhaced effect.By soft of Gaussview,we can get detailed bond assigements for these molecules.And compared with expermental of Raman spectra,they are in good agreements with the experimental ones.It is suppoted that the calculation specta,we can give supplement from theory by using of corresponding relation of experimental Raman spectra.