(催化剂的)表面异构
Modified CNDO/ 2 calculations were performed for the reaction mechanism of photocatalyzed double bond isomerization of olefins with pentacarbonyl iron. The theoretical investigation was based on the calculation results of reaction potential surface. activition energy and transition state.
用CNDO/2方法,计算了用五羰铁络合物,在光照下催化烯丙基苯类化合物双键异构化反应过程中的位能面及活化能,确定了反应机理。
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