苯胺化合物双氧化活性与分子的电子结构

THE EFFECT OF MOLECULAR ELECTRONIC STRUCTURE ON THE DIOXYGENASE ACTIVITY OF SUBSTITUTED ANILINES

用量子化学MNDO方法研究苯胺化合物被微生物氧化为邻苯二酚化合物反应中，分子电子结构与氧化速率常数的相关性。由活性健MO能级，分子轨道中Pπ集居分布等指标，说明取代基在电子结构上对苯胺双氧化活性的影响。

This paper discusses is the correlation between molecular electronic structureand oxidation rate constant in the reactions with quantum chemistry MNDO method, which theanilines are transformed into the catechols by bacteria. The effect of the substituent groups on thedioxygenase activity of the aniline in electronic structure has been interpreted with some parame-ters such as the energy and the distribution of P. population of mo1ecular orbits at the active site.