Kinetic data is an elegant tool to quantitatively assess structure—reactivity correlation of organic substrates in reactions and is immaculate if endorsed with complementary information. Halogenations of aromatic substrates in aqueous medium are rapid reactions necessitating special techniques for their study. Their rates depend on nature of the reagents, nucleophilicity of the substrates, and steric compulsions involved. Herein, the rapid uncatalyzed chlorination kinetics of six regioisomers of xylenol by aqueous chlorine has been investigated using hydrodynamic voltammetry. These data have been supported with those obtained from molecular docking studies of the xylenol regioisomers with acetylcholinesterase in this two‐pronged approach. The magnitudes of the velocity constants, energies of activation, frequency factors, and entropy of activation in these six reactions assess, quantitatively and unambiguously, the reactivity of the regioisomers of xylenol when complemented with the binding energy data obtained from molecular docking.

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通过水动力学伏安法和乙酰胆碱酯酶分子对接的补充，通过研究水溶液中的快速氯化动力学来定量评估二甲苯酚的区域异构体的反应性：两种方法

动力学数据是一种用于定量评估反应中有机底物的结构与反应性相关性的出色工具，并且在获得补充信息的支持下是无懈可击的。水性介质中芳香族底物的卤化反应是快速反应，因此需要特殊的研究技术。它们的速率取决于试剂的性质，底物的亲核性以及所涉及的空间强迫。在本文中，已经使用流体动力学伏安法研究了六种二甲苯酚在水氯溶液中的快速未催化氯化动力学。这些数据得到了采用这种两管齐下的方法从二甲苯酚区域异构体与乙酰胆碱酯酶的分子对接研究获得的数据的支持。速度常数的大小，激活能量，频率因子，