1,3-二甲基尿嘧啶的拉曼光谱及其量子化学从头算(DFT)研究

研究了1，3-二甲基尿嘧啶(DMU)的激光拉曼光谱，并且利用量子化学方法B3PW91／6-31G计算了DMU分子的拉曼光谱。对计算和实验的光谱进行比照以及对DMU分子进行的振动分析结果表明，和尿嘧啶比较而言，利用DMU分子作为生物碱基的模型化合物用于拉曼研究具有一定的优势。本研究的最终目的是以DMU和1，3-二甲基尿嘧啶的环丁烷二聚体(DMUD)为模型化合物，研究它们的拉曼光谱和振动动力学，期望获得的信息能够有助于对DNA和RNA的碱基的紫外光损伤的拉曼光谱分析，并且能够对相应类似体系的拉曼光谱的变化从理论和试验上给出有益的信息。同时该研究也是对已有的关于1，3-二甲基尿嘧啶的拉曼光谱研究的有益补充。

Raman Spectroscopy Study of 1,3-Dimethyluracil and It's ab initio (DFT) Calculation

The Raman spectrum of polycrystal 1,3-dimethyluracil(DMU) was obtained and investigated. Ab initio (DFT) calculation (B3PW91/6-31G method) of DMU was performed. And the vibration modes of DMU molecular were analyzed. The results suggest that DMU molecular, as a model compound of bio-base, has some advantages in Raman analysis, such as stronger intensity of marker bands and sharper, clearer bands of double band stretching than uracil's. The ultima goal of this research is to get large quantity of Raman spectral information of DMU and it's cyclobutane dimmers, use them as model compounds to research on the Raman characteristics of DNA's or RNA's photodamage. And this work is also an essential supplement to the 1,3-dimethyluracil's Raman study.