Realization of Quantitative Estimation for Reaction Rate Constants Using only One Physical Parameter for Each Reactant

摘要

In this present paper, a new physical parameter (named as thermo-kinetic parameter) of reactants was defined according to Zhu’s kinetic equation, which can be used to quantitatively estimate activation free energy of various chemical reactions. In order to test the actual application of the thermo-kinetic parameter of reactants, the thermo-kinetic parameter values of 109 hydrogen atom donors and 109 hydrogen atom acceptors in acetonitrile at 298 K were determined using experimental methods and the rate constants of 5886 hydrogen atom transfer reactions in acetonitrile at 298 K were quantitatively estimated only using the thermo-kinetic parameter values of the 109 hydrogen atom donors and the 109 hydrogen atom acceptors in acetonitrile at 298 K. The reliabilities of the estimations were verified. Physical meanings and affecting factors of the thermo-kinetic parameter were elucidated and examined, respectively. The most significant contribution of this paper is to realize the chemists’ dream for a century that the reaction rate constants can be quantitatively estimated using only one physical parameter for each reactant.