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

• 作 者: Godelieve Mukamurezi 谢云飞 姚卫蓉 赵冰
• 机 构: 江南大学食品学院,吉林大学超分子结构与材料国家重点实验室,
• 出 处: 光散射学报
• 发表日期: 2012年04期
• 关键词: 多环芳烃 DFT 环糊精 理论计算

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。

Theoretical calculations of the six PAHs molecules using the DFT theory of B3LYP / 6-31 + G (d, p) can yield molecular configuration information for six PAHs, including specific bond length, bond angle, Molecular length and width of the information, which provides a theoretical basis for our deeper understanding of the size matching effects of the size of the polycyclic aromatics and cyclodextrin lumen on the SERS enhancement effect. We also use Gaussview Raman spectra of these molecules The specific peak positions were given, and the main peak positions were identified for the calculated Raman spectra of the six PAHs. The Raman spectrum obtained from the experiment is effectively supplemented in theory through the correspondence with the Raman spectra measured experimentally.