高等学校化学学报

高等学校化学学报 ›› 2006, Vol. 27 ›› Issue (3): 494.

• 研究论文 • 上一篇    下一篇

6-甲基-4-羟基嘧啶单体及二聚体质子转移过程的理论研究

赵继阳1,周子彦1,2,苏忠民1,2,谢玉忠1,吴学1   

  1. 1.延边大学理学院化学系,延吉133002;2.东北师范大学化学院功能材料化学研究所,长春130024
  • 收稿日期:2005-07-15 出版日期:2006-03-10 发布日期:2006-03-10
  • 通讯作者: 周子彦(1962年出生),男,博士,教授,主要从事应用量子化学研究. E-mail: zhouzy@ybu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20162005)资助.

Theoretical Studies on Proton Transfer Reactions of 6-Methyl-4-hydroxy Pyrimidine Monomer and Dimer

ZHAO Ji-Yang1, ZHOU Zi-Yan1*,SU Zhong-Min1,2,XIE Yu-Zhong1,WU Xue1   

  1. 1. Department of Chemistry,College of Science,Yanbian University,Yanji 133002,China;
    2. Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,
    Changchun 130024,China
  • Received:2005-07-15 Online:2006-03-10 Published:2006-03-10

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被引次数

18

摘要：

应用密度泛函理论的B3LYP/6-311+G(d)方法研究了6-甲基-4-羟基嘧啶单体及二聚体质子转移的异构化反应.对反应势能面的研究发现,该化含物可能存在9种单体异构体,对其最稳定的单体构型进行分析.各单体间异构化反应的过渡态共有9种,反应的活化能最小为22.06 kJ/mol,最大为356.55 kJ/mol,最可能的反应路径在室温下即可进行. 研究了2种二聚体及其异构化反应的过渡态,发现二聚体均比其对应的单体稳定,而且质子转移所需要的活化能仅为20.13 kJ/mol,比单体低很多. 氢键在这种变化中起了主要作用,由单体和二聚体的总能量计算了氢键的键能.

关键词: 6-甲基-4-羟基嘧啶; 密度泛函理论; 互变异构化; 过渡态; 氢键

Abstract:

Density Functional Theory(DFT) of quantum chemistry method was used to investigate the proton transfer reactions of 6-methyl-4-hydroxy pyrimidine monomer and dimer. By studying the potential energy surface of the isomerization,it was found that there were 9 monomer isomers and 9 transition states in possible reaction pathways. The most stable structure of monomers was analyzed. The lowest and largest reaction activation energy were 22.06 and 356.55 kJ/mol,respectively. The most possible reaction pathways could proceed at room temperature. Two dimers and their transition states were also investigated and it was found that all dimer were more stable than the corresponding monomers. The reaction activation energy of the dimer tautomerization was less than that of the corresponding monomer. Hydrogen bond played an sticking role in those changes and the energies of hydrogen bond were calculated from the total energies of monomers and dimers.

Key words: 6-Methyl-4-hydroxy pyrimidine; Density functional theory; Tautomerization; Transition states; Hydrogen bond

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