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测定了钯 /铁 ( Pd/Fe)催化还原水中 8种氯代芳烃的反应速率常数 ;以 PM3算法计算了表征氯代芳烃分子结构的量子化学参数 ,并用一元回归分析对氯代芳烃的分子结构与其催化还原脱氯速率进行了定量结构 -性质相关 ( QSPR)研究 .QSPR模型证明 ,化合物的分子结构决定着催化脱氯反应的快慢 .
The reaction rate constants of eight kinds of chlorinated aromatic hydrocarbons in palladium / iron (Pd / Fe) catalytic reduction water were determined. The quantum chemical parameters characterizing the molecular structure of chlorinated aromatic hydrocarbons were calculated by PM3 algorithm, and the molecular structure of chlorinated aromatic hydrocarbons (QSPR) studies on the rate of dechlorination catalyzed by catalytic reduction.The QSPR model confirms that the molecular structure of the compound determines the speed of the catalytic dechlorination reaction.