| cAMP的构象及其异构化反应的理论研究 |
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| 引用本文： | 张爱华,杨宝华.cAMP的构象及其异构化反应的理论研究[J].信阳师范学院学报(自然科学版),2012(4):461-464. |
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| 作者姓名： | 张爱华 杨宝华 |
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| 作者单位： | 首都医科大学燕京医学院 |
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| 摘 要： | 用量子化学密度泛函方法,在B3LYP/6-31G**水平下研究了3’,5’-环核苷单磷酸(cAMP)的构象及构象间的转化反应机理.结果表明:3’,5’-环核苷单磷酸分子具有3种异构体,6种稳定构象,主要键参数的理论计算值与实验值一致;势能面研究表明,顺式、反式构象间的旋转异构化反应容易发生.
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| 关 键 词： | B3LYP 3’ 5’-环核苷单磷酸(CAMP) 旋转异构化反应 |
Theoretical Study on Conformations and Isomerization Reaction Mechanism of Cyclic 3′,5′-adenosine Monophosphate |
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| ZHANG Ai-hua,YANG Bao-hua.Theoretical Study on Conformations and Isomerization Reaction Mechanism of Cyclic 3′,5′-adenosine Monophosphate[J].Journal of Xinyang Teachers College(Natural Science Edition),2012(4):461-464. |
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| Authors: | ZHANG Ai-hua YANG Bao-hua |
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| Institution: | (Yanjing Medical College,Capital Medical University,Shunyi 101300,China) |
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| Abstract: | The gas-phase conformations and isomerization reaction mechanism of cyclic 3′,5′-adenosine monophosphate(cAMP) were theoretically investigated using density functional theory at the B3LYP/6-31G** level.The resuts showed that cAMP has six conformations and the relevant bond lengths with relevant torsion angle for optimized geometries in the gas phase which is agreement with the experimental result.While the potential energy surfaces of reaction path showed that the rotation isomerization reaction of the base relative to the sugar ring takes place easily. |
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| Keywords: | B3LYP 3′ 5′-adenosine monophosphate rotation isomerization reaction |
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