The Mechanism of Oxygen Atom Transfer

在有机动力学项目的资助下，韦恩州立大学的巴赫教授正在研究氧化化学的机制。本研究采用分子轨道计算的方法，研究了包括夏普莱斯环氧化、黄素酶氧化、二氧环己烷氧化剂、细胞色素P-450酶和Fenton试剂在内的氧化体系的动力学和电子特性。从这些从头计算中，我们将详细阐述控制氧化反应的几个电子参数。氧化是生物系统将有机物质降解成有用的代谢产物和废物的方法之一。这项研究旨在提供对这些基本过程的更清晰的理解。几个生化系统和几种有机试剂将被研究。

With funding from the Organic Dynamics Program, Professor Bach from Wayne State University is investigating the mechanisms of oxidation chemistry. This study is to use molecular orbital calculations to explore the dynamic and electronic characteristics of oxidation systems that include: Sharpless epoxidation methodology, flavin enzyme oxidations, dioxirane oxidants, cytochrome P-450 enzymes and Fenton's reagent. From these ab initio calculations, several electronic parameters that govern oxidation reactions are to be elaborated. Oxidation is one of the ways that biological systems have for degrading organic material into useful metabolic products and waste materials. This research is designed to provide a clearer understanding of these fundamental processes. Several biochemical systems are to be investigated along with a few organic reagents.