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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (8): 811-816. 上一篇    下一篇

研究论文

牛磺酸与噻吩甲醛缩合形成Schiff碱反应机理的研究

王郁文1，钟凡1，许亚萍1，王学文*,2   

  1. (1井冈山学院化学系 吉安 343009)
    (2中南大学冶金科学与工程学院 长沙 410083)
  • 投稿日期:2005-05-30 修回日期:2005-12-19 发布日期:2006-04-25
  • 通讯作者: 王学文

Study on the Reaction Mechanism of the Condensation of Taurine with Thiophenolaldehyde to Form Schiff Base

WANG Yu-Wen1, ZHONG Fan1, XU Ya-Ping1, WANG Xue-Wen*,2   

  1. (1 Department of Chemistry, Jinggangshan Teachers College, Ji'an 343009)
    (2 School of Metallurgical Science and Engineering, Central South University, Changsha 410083)
  • Received:2005-05-30 Revised:2005-12-19 Published:2006-04-25
  • Contact: WANG Xue-Wen

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1118

被引次数

22

用密度泛函理论(B3LYP)在6-31G**基组水平上, 对牛磺酸与噻吩甲醛缩合生成Schiff碱的反应机理进行了模拟计算, 并利用计算结果按过渡状态理论计算出反应的速率常数. 分析了质子传递介质对这类反应的催化作用原理. 研究结果对于伯胺与活性羰基化合物缩合的一类反应机理的深入研究, 以及对于与Schiff碱的生成与分解有关的生化过程的进一步探讨都有一定意义.

关键词: 牛磺酸, 缩合反应, Schiff碱, 从头算

The mechanism of the condensation of taurine with thiophenolaldehyde to form Schiff base was simulated with density functional theory (B3LYP), 6-31G** basic group. From the computation results, the rate constant of the reaction was obtained by transition state theory. The catalysis of proton transfer medium on the reaction was analyzed as well. This is useful to the investigation into the mechanism of the condensation of primary amine with active carbonyl compound and the biochemical process concerning the formation and decomposition of Schiff base.

Key words: taurine, condensation reaction, Schiff base, ab initio calculation