| 6-氯烟酰胺的异构化和质子迁移理论研究 |
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| 引用本文： | 王文.6-氯烟酰胺的异构化和质子迁移理论研究[J].河南师范大学学报(自然科学版),2009,37(3). |
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| 作者姓名： | 王文 |
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| 作者单位： | 山东大学,化学与化工学院,济南,250100;枣庄学院,化学化工系,山东,枣庄,277160 |
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| 基金项目： | 国家自然科学基金，山东省自然科学基金，枣庄学院科研基金 |
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| 摘 要： | 在密度泛函理论B3LYP/6-31G(d)基组水平上,计算了气相中6-氯烟酰胺分子酮式和烯醇式质子迁移异构化过程的2种可能途径:分子内直接质子迁移和水分子辅助质子迁移.结果表明,在气相中只存在一种稳定构型,水分子的参与降低了质子迁移过程的活化能.
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| 关 键 词： | 6-氯烟酰胺 互变异构 密度泛函理论 活化能 |
Theoretical Study on Tautomerism and Proton Transfer of 6-Chloronicotinamide |
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| WANG Wen.Theoretical Study on Tautomerism and Proton Transfer of 6-Chloronicotinamide[J].Journal of Henan Normal University(Natural Science),2009,37(3). |
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| Authors: | WANG Wen |
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| Institution: | 1.School of Chemistry and Chemical Engineering;Shandong University;Jinan 250100;China;2.Department of Chemistry;Zaozhuang University;Zaozhuang 277160;China |
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| Abstract: | The processes of the proton transfer between the ketone tautomer and the enol tautomer of 6-chloronicotinamide are investigated by using density functional theory at B3LYP/6-31G(d)leve1.The two possible reaction pathways:(a) intramolecular proton transfer;(b) water-assisted intermolecular transfer are investigated.The calculated results show that only one tautomer for 6-chloronicotinamide can exist in gas phase.The interaction with one water molecule decreases the activation barriers of the proton transfer ... |
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| Keywords: | 6-chloronicotinamide tautomerism density functional theory activation energy |
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