| 3-(CHO/COF)-吲唑水助质子转移的反应机理 |
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| 引用本文： | 于海艳,吕荣冠.3-(CHO/COF)-吲唑水助质子转移的反应机理[J].武汉大学学报(理学版),2011,57(1). |
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| 作者姓名： | 于海艳 吕荣冠 |
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| 作者单位： | 盐城师范学院,化学化工学院,江苏,盐城,224051 |
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| 基金项目： | 江苏盐城师范学院自然科学基金(10YCKL003)资助项目 |
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| 摘 要： | 在密度泛函(DFT)B3LYP/6-311++G**理论水平上,全自由度优化气相和水相中3-(CHO/COF)-吲唑两种反应途径(Path A:分子内质子迁移;Path B:水助质子迁移)质子迁移的各异构体的几何构型,得其气相和水相中的几何结构和电子结构,并将PCM(极化连续介质模型)反应场溶剂模型用于水相计算.在气相和水相中,3-(CHO/COF)-吲唑的N1-H形式比N2-H形式稳定.进一步研究3-(CHO/COF)-吲唑质子迁移的反应机理.研究结果显示:不同的3C取代基对反应物、产物及过渡态的分子几何构型影响不大,但是不同构象的3C取代基对反应物、产物的几何结构和质子迁移的热力学参数有较大影响;溶剂化效应和氢键的形成对质子转移反应的热力学参数有很大影响;Path B所需的活化能较低,约为Path A途径的一半.
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| 关 键 词： | 反应机理 3-(CHO/COF)-吲唑 过渡态 密度泛函 |
Theoretical Study on Reaction Mechanism of Proton Transfer of 3-(CHO/COF)-Indazole |
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| YU Haiyan,L Rongguan.Theoretical Study on Reaction Mechanism of Proton Transfer of 3-(CHO/COF)-Indazole[J].JOurnal of Wuhan University:Natural Science Edition,2011,57(1). |
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| Authors: | YU Haiyan L Rongguan |
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| Institution: | YU Haiyan,Lü Rongguan(School of Chemistry and Chemical Engineering,Yancheng Teachers University,Yancheng 224051,Jiangsu,China) |
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| Abstract: | The molecular structures of 3-CHO-indazole and 3-COF-indazole tautomers were calculated by the B3LYP method at the 6-311++G** level,both in the gaseous and aqueous phases,with full geometry optimization.The geometry and electronic structure of the tautomers of 3-(CHO/COF)-indazole and their transition states were obtained.The PCM(polarized continuum model) solvate theory model was employed for the aqueous solution calculations.The influences of the different 3C substituents,the different constellations of t... |
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| Keywords: | reaction mechanism 3-(CHO/COF)-indazole transition states density functional theory(DFT) |
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