| M-RNA碱基复合物(M=Ca+和Mg+)特征振动的密度泛函理论分析 |
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| 引用本文： | 张兴初,胡义华,王小涓. M-RNA碱基复合物(M=Ca+和Mg+)特征振动的密度泛函理论分析[J]. 光谱学与光谱分析, 2009, 29(1). DOI: 10.3964/j.issn.1000-0593(2009)01-0146-05 |
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| 作者姓名： | 张兴初 胡义华 王小涓 |
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| 作者单位： | 广州科技贸易职业学院机电系,广东,广州,511442;广东工业大学物理与光电工程学院,广东,广州,510006;广东工业大学物理与光电工程学院,广东,广州,510006;广东工业大学继续教育学院,广东,广州,510090 |
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| 摘 要： | 采用密度函数理论的B3LYP交换关联能泛函在6-311+G(2df,2p)基组水平上,优化计算了Ca+,Mg+与RNA碱基嘧啶各同分异构体形成稳定复合物的结构,发现其中C1M,T1M和U1M(M=Ca+和Mg+)为最稳定复合物,并对这些复合物红外振动进行了计算.计算结果显示碱基嘧啶单体主要存在的两个红外特征振动,是由环振动和环外氧原子及与其成键的环上碳原子之间产生伸缩振动引起的.当形成复合物时,由于离子的参与,使单体碱基分子的振动情况发生了改变,主要表现在离子倾向于与环外负电子原子N和O原子成键,使与离子直接作用环外原子参与的特征振动频率减小,谱线红移;不与离子直接作用环外原子引起的特征振动频率增大,谱线蓝移.
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| 关 键 词： | 密度函数 振动 胞核嘧啶 胸腺嘧啶 尿嘧啶 |
Characteristic Vibration Analysis of M-RNA Nucleic Acid Bases Complexes(M=Ca~+ and Mg~+) by DFT |
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| ZHANG Xing-chu,HU Yi-hua,WANG Xiao-juan. Characteristic Vibration Analysis of M-RNA Nucleic Acid Bases Complexes(M=Ca~+ and Mg~+) by DFT[J]. Spectroscopy and Spectral Analysis, 2009, 29(1). DOI: 10.3964/j.issn.1000-0593(2009)01-0146-05 |
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| Authors: | ZHANG Xing-chu HU Yi-hua WANG Xiao-juan |
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| Affiliation: | ZHANG Xing-chu1,2,HU Yi-hua2,WANG Xiao-juan31.Department of Electromechanical Engineering,Guangzhou Polytechnic of Science , Trade,Guangzhou 511442,China2.School of Physics , Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510006,China3.School of Continuing Education,Guangzhou 510090,China |
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| Abstract: | A density functional investigation of the interaction between calcium and magnesium univalent cations and RNA pyrimidine base(cytosine,thymine and uracil) was performed to determine geometric coordinates and free energies for all possible stable isomers at B3LYP/6-311+G(2df,2p) level.The most stable isomers C1M,T1M and U1M(M=Ca+ and Mg+) with the lowest free energy among the same pyrimidine base tautomers were calculated to determine the characters of infrared vibrations.According to the results,two charact... |
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| Keywords: | DFT Infrared vibrations Cytosine Thymine Uracil |
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