采用红外傅里叶变换光谱仪测量了异戊二烯与羟基反应产物的红外光谱,并结合量子化学理论密度泛函方法对异戊二烯与羟基自由基的反应机理进行了理论研究.使用密度泛函B3LYP/6-31G(d,p)方法计算了异戊二烯羟基加成反应中每个反应物和产物的频率,实验与理论结果符合的很好.研究发现了破坏羟基进攻异戊二烯的反应通道,并从机理上探讨了阻断该关键反应通道的方法.
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