【摘要】 用量子化学密度泛函方法,在B3LYP/6-311G**水平下研究了肌酸酐的水解去氨基的反应机理.结果发现两种反应途径中肌酸酐的水解去氨基的反应是分步进行的:首先发生水解反应生成四面体型中间体,接着脱去氨基生成终产物1-甲基乙内酰脲.计算表明,氨分子作为质子转移的"桥",可形成分子内氢键,因此1-甲基乙内酰脲的烯醇式与其酮式结构转化容易发生.更多还原

【Abstract】 Using density functional method,the hydrolytic deamination mechanism of creatinine was studied at B3LYP/6-311G* * level.It was found that the hydrolytic deamination reaction of creatinine may proceed in a stepwise mechanism via path1 and path2.A tetra-coordinated intermediate was formed in the hydrolysis,followed by the deamination step to achieve the target products.The study on the potential energy surface of the other pathway showed that NH3 molecule as a shuttle facilitates hydrogen transfer between keto form and enol form of 1-methylhydantoin.更多还原