牛磺酸与噻吩甲醛缩合形成Schiff碱反应机理的研究  

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

作　　者：王郁文[1] 钟凡[1] 许亚萍[1] 王学文[2] 

机构地区：[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

出　　处：《化学学报》2006年第8期811-816,共6页Acta Chimica Sinica

摘　　要：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.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.

关 键 词：牛磺酸 缩合反应 SCHIFF 碱 从头算 

分 类 号：O643.1[理学—物理化学]