| 采用计算化学方法比较四种核苷的第一电离能 |
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| 引用本文： | 邢波. 采用计算化学方法比较四种核苷的第一电离能[J]. 现代科学仪器, 2011, 0(6): 124-129 |
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| 作者姓名： | 邢波 |
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| 作者单位： | 北京市理化分析测试中心,北京,100089 |
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| 摘 要： | 腺苷、胞苷、鸟苷和尿苷四种核苷在一定光频率辐照情况下会发生电离。本研究采用Gaussian03程序中的DFT/B3LYP/6-311G（基组）方法分别计算每个核苷的第一电离能Ei,根据Einstein光电效应公式计算电离时光辐射频率ν。计算结果为：腺苷、胞苷、鸟苷和尿苷电离频率分别是1.9384×1015Hz,1.9693×1015Hz,1.7640×1015Hz和2.0640×1015Hz。安全光辐照波长数值经计算是大于169.950nm。电离频率数据表明,尿苷具有最好光稳定性,鸟苷光稳定性最差。从而自计算化学角度开辟一条探寻发病机制新途径。
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| 关 键 词： | 核苷 计算化学 电离能 光电效应 |
Comparison of the First Ionization Energies of Four Nucleosides by the Computational Chemistry Method |
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| Xing Bo. Comparison of the First Ionization Energies of Four Nucleosides by the Computational Chemistry Method[J]. Modern Scientific Instruments, 2011, 0(6): 124-129 |
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| Authors: | Xing Bo |
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| Affiliation: | Xing Bo(Beijing Center for Physical and Chemical Analysis,Beijing 100089) |
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| Abstract: | Four nucleosides,which are adenosine,cytidine,guanosine,and uridine,can be ionized under UV radiation with certain frequencies.In this research Gaussian03 software package in which DFT/B3LYP/6-311G(basis set) method was carried out to calculate the first ionization energy of each nucleoside.Basing on Einstein's photoelectric effect theory,the frequencies of UV light radiation causing ionization were calculated.The calculated results of ionization frequencies for adenosine,cytidine,guanosine and uridine are ... |
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| Keywords: | Nucleoside Computational chemistry Ionization energy Photoelectric effect |
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