| 腺嘌呤质子迁移异构化反应及其芳香性的密度泛函研究 |
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| 引用本文： | 靳瑞发,李守君. 腺嘌呤质子迁移异构化反应及其芳香性的密度泛函研究[J]. 佳木斯大学学报, 2007, 25(2): 202-204 |
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| 作者姓名： | 靳瑞发 李守君 |
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| 作者单位： | 内蒙古赤峰学院化学系 内蒙古赤峰024000(靳瑞发)，佳木斯大学 黑龙江佳木斯154007(李守君) |
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| 摘 要： | 用密度泛函理论方法,在B3LYP/6-31G**水平上研究了腺嘌呤的分子内质子迁移异构化反应,对反应势能面进行了研究,对反应物、产物和过渡态进行了几何构型优化,在同一水平下计算了单点能量,并用频率振动模式和内禀坐标(IRC)确证了过渡态的存在,反应的活化能为184.96KJ/mol.在GIAO-HF/6-31G*//B3LYP/6-31G**水平对反应物、产物和过渡态的非相关性化学位移(NICS)进行了计算,利用NICS 值对反应过程中芳香性进行分析,发现在异构化反应过程中六员环的芳香性变化很大而五员环的芳香性基本不变.
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| 关 键 词： | 腺嘌呤 密度泛函理论 互变异构化 过渡态 芳香性 腺嘌呤 质子迁移 异构化反应 芳香性 密度泛函研究 Adenine Aromaticity Proton Transfer Theory Functional 五员环 变化 发现 分析 反应过程 利用 NICS 化学位移 非相关性 活化能 |
| 文章编号： | 1008-1402（2007）02-0202-03 |
| 收稿时间： | 2007-01-22 |
| 修稿时间： | 2007-01-22 |
Density Functional Theory on Proton Transfer Reactions and the Aromaticity of Adenine |
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| JIN Rui-fa,LI Shou-jun. Density Functional Theory on Proton Transfer Reactions and the Aromaticity of Adenine[J]. Journal of Jiamusi University(Natural Science Edition), 2007, 25(2): 202-204 |
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| Authors: | JIN Rui-fa LI Shou-jun |
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| Affiliation: | 1.Department of Chemistry, College of Chifeng, Chifeng 024000, China;2.Jiamusi University, Jiamusi 154007,China |
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| Abstract: | Density Functional Theory(DFT) of quantum chemistry method was used to investigate the proton transfer reaction of adenine by studying the potential energy surface of the isomerization.Geometries were optimized at DFT levels by employing B3LPY/6-31G**.The stationary points on the reaction channels are confirmed by the IRC tracing and image frequency.The reaction activation energy were 184.9554kJ/mol.The nucleus-independent chemical shifts of the 2 monomer isomers and transition state of adenine have been calculated at the GIAO-HF/6-31G*//B3LYP/6-31G** leave,the NICS values were used to assess the aromaticity of the 2 monomer isomers and transition states. |
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| Keywords: | adenine density functional theory tautomerization transition states aromaticity |
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