Raman Spectroscopy Study of 1,3-Dimethyluracil and It’s ab initio (DFT) Calculation
LIU Yang-tao1, Lü Xuan-zhong1*, YU Zhou2, HEI Xiao-ming1, SONG Qin-hua1
1. Department of Chemistry, University of Science and Technology of China, Hefei 230026，China 2. Department of Biology, Hefei College, Hefei 230022，China
Abstract：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.
刘扬涛1，吕选忠1*，于 宙2，黑晓明1，宋钦华1 . 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[J]. 光谱学与光谱分析, 2004, 24(12): 1579-1583.
LIU Yang-tao1, Lü Xuan-zhong1*, YU Zhou2, HEI Xiao-ming1, SONG Qin-hua1 . Raman Spectroscopy Study of 1,3-Dimethyluracil and It’s ab initio (DFT) Calculation. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2004, 24(12): 1579-1583.
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