采用计算化学方法比较脱氧核苷电离辐射频率  

Comparison of the Frequencies of Ionizing Radiation for Deoxynucleosides based on Calculations of Computational Chemistry

作　　者：邢波[1] 王文[1] 

机构地区：[1]北京市理化分析测试中心,北京100089

出　　处：《现代科学仪器》2012年第3期87-91,共5页Modern Scientific Instruments

摘　　要：脱氧腺苷、脱氧胸苷、脱氧鸟苷和脱氧胞苷四种脱氧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:脱氧腺苷、脱氧胸苷、脱氧鸟苷和脱氧胞苷电离频率分别是1.8476×1015Hz,1.9417×1015Hz,1.7469×1015Hz和1.8930×1015Hz。安全光辐照波长计算结果是大于171.614nm。电离频率数据表明,脱氧胸苷具有最好光稳定性。此结果能够用于医学领域。Four deoxynucleosides, deoxyadenosine, deoxythymidine, deoxyguanosine and deoxycytidine can be ion- ized under radiation at certain frequencies. In our research, Gaussian03 was used with DFT/B3LYP method with 6-311G to calculate the first ionization energy Ei and ionizing frequencies according to Einstein＇s photoelectric effect theory. The results were 1.8476× 10^15Hz, 1.9417× 10^15Hz, 1.7469× 10^15Hz and 1.8930×10^15Hz for deoxyadenosine, deoxythymidine, de- oxyguanosine and deoxycytidine respectively. The calculated safe wavelengths of radiation were bigger than 171.614rim. These data illustrated that deoxythymidine is the most stable. The result can be applied to medical fields.

关 键 词：脱氧核苷 计算化学 电离频率 光电效应 

分 类 号：O629[理学—有机化学]