异戊二烯和OH反应机理的理论研究

Theoretical studies on the mechanisms of the reaction of isoprene with OH

利用多体微扰理论方法计算了羟基和异戊二烯反应通道,在MP2/6-31G(d,p)的水平上优化了反应物,中间体,过渡态,产物的几何构型和谐振频率。并在QCISD/6-31G(d,p)的理论水平下进行了单点能计算,计算表明:异戊二烯与OH反应时,碳碳双键的末端碳原子与羟基加成反应是主要的反应通道,而其它的是次要通道。

In this article, MP2 is applied to calculate the reaction mechanims of isoprene with OH. At the level of MP2/6- 31G（ d, p）, frequencies and geometrical structure of the reactants, intermediates, transition states and the products are optimized and at the level of QCISD/6 - 31G （ d, p ） single point energies of them are calculated, which shows that the formation of two OH - isoprene adduets is easier than others .