| 喹唑啉酮互变异构的理论计算 |
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| 引用本文： | 国永敏,李宝宗.喹唑啉酮互变异构的理论计算[J].化学研究,2010,21(3):68-71. |
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| 作者姓名： | 国永敏 李宝宗 |
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| 作者单位： | 苏州大学独墅湖校区,材料与化学化工学部,江苏,苏州,215123 |
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| 摘 要： | 采用密度泛函理论B3LYP/6-311+G(d,p)方法,计算并考察了喹唑啉酮进行结构互变的质子迁移过程的两种可能途径:(a)分子内质子迁移,(b)水助质子迁移.结果表明,途经b所需要的能垒小,氢键在降低反应能垒方面起重要作用.
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| 关 键 词： | 喹唑啉酮 互变异构 密度泛函理论 理论计算 |
Theoretical Study on Tautomerism of Quinazolinones |
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| GUO Yong-min,LI Bao-zong.Theoretical Study on Tautomerism of Quinazolinones[J].Chemical Research,2010,21(3):68-71. |
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| Authors: | GUO Yong-min LI Bao-zong |
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| Institution: | (College of Chemistry,Chemical Engineering and Materials Science,Suzhou University,Suzhou 215123,Jiangsu,China) |
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| Abstract: | Proton transfer processes between various tautomers of quinazolinones were investigated by using density functional theory method at B3LYP/6-311＋G（d,p） level.The two possible reaction pathways,i.e.intramolecular proton transfer and water-assisted proton transfer,were investigated.The calculated results show that the latter pathway has lower activation energies than the former pathway involving intramolecular tautomeric reaction,because of the formation of hydrogen-bonded complexes in water-assisted proton transfer.This implies that the hydrogen bonds formed in the complexes play an important role in water-assisted proton transfer. |
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| Keywords: | quinazolinones tautomerism density functional theory theoretical calculation |
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