摘要
本文对维生素 B_6的非酶催化反应进行了量子化学计算。用超离域度确定了氨基转移反应,α-氨基酸的β-和γ-的消除反应,脱羧基反应及消旋化反应等的中间态的反应活性部位。结果比用静态指标所阐述的反应机理更为合理。对金属螯合物模型,作者计算了反应中各物种的配位活性部位。从而推测其主要为1:2螯合物,它的主体结构为歪八面体场。并且提出微量三价金属离子对酶反应中的必要性。
The nonenzymic reactions of Vit()min B6 were studied by HMO method of quantum chemical calculation.Using the superdelocalizability as the active index we can illustrate the following reactions of vitamin B6:transamination, racemization,decarboxylation,eliminations etc.The coordination activity of chelated intermediates has been determined and the structure of the complexes were discussed in terms of the Spatial arrangment of the complexes.
