三唑酮农药的拉曼光谱计算与分析

拉曼光谱作为表征分子振动能级的指纹光谱,在物理学、化学、生物学以及材料科学等领域一直扮演着重要的角色。在本研究中我们利用DFT(Density Functional Theory密度泛函理论)的方法优化了三唑酮农药分子结构,通过量化计算对其分子内化学键振动进行了模拟,并且对实验获得的固体拉曼光谱进行了表征。通过比较理论拉曼光谱振动频率与实验拉曼光谱振动频率的吻合情况,我们发现获得的理论拉曼图谱与实验获得的实验图谱具有很高的一致性,预测的拉曼谱峰的振动频率与实际振动频率的偏差不超过2%。本研究对于利用拉曼光谱进一步研究三唑类农药的作用机制,开发新型的三唑类农药以及利用拉曼光谱对其进行残留检测具有着重要的意义。

As a finger-print spectroscopy to characterize the vibrational level of molecules, Raman spectroscopy was widely used in Physics, Chemistry, Biology and Material Sciences. In this study,Density Functional Theory, DFT in short, was employed to simulate the vibrations of the intramolecular bond of triadimefon by quantitative calculation. Through comparing the theory vibration frequency and the experimental vibration frequency of Raman spectra, it was found that the Raman spectra obtained by theory calculations was better consis- tent with the experimental Raman spectra, and the error between Raman peak predicted and the actual was less than 2%. This study has an important meaning for further studying the action mechanism of three azole pesticide by means of Raman spectroscopy. It will promote the exploitation of new types of triazole pesticide.