| 光谱学与光谱分析 |
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| 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 |
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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.
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Received: 2003-04-06
Accepted: 2004-06-28
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Corresponding Authors:
Lü Xuan-zhong
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| Cite this article: |
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LIU Yang-tao,Lü Xuan-zhong,YU Zhou, et al. Raman Spectroscopy Study of 1,3-Dimethyluracil and It’s ab initio (DFT) Calculation[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2004, 24(12): 1579-1583.
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https://www.gpxygpfx.com/EN/Y2004/V24/I12/1579 |
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