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前人对于苯和取代苯的氯代反应的研究表明,在催化和非催化条件下的动力学行为和反应机理有所不同。而对于在催化条件下的反应速度决定步骤也有不同看法,并且对于反应历程和中间体缺少具体的描述。本文的目的是通过构筑C_6H_6—Cl~+体系的位能面,确定π-络合物和σ-络合物的构型及其在反应历程中的作用,并探讨在催化条件下苯氯代反应的可能途径。
Previous studies on the chlorination of benzene and substituted benzenes show that kinetic behavior and reaction mechanism are different between catalytic and non-catalytic conditions. There are also different opinions about the reaction rate determination step under the catalytic conditions, and there is no specific description for the reaction scheme and the intermediates. The purpose of this paper is to determine the configuration of π-complexes and σ-complexes and their role in the reaction process by constructing the potential energy surface of C_6H_6-Cl ~ + system. Possible way.