Excited State Proton Transfer

化学部的理论和计算化学项目正在支持Scheiner博士指导的一个研究激发态质子转移反应的项目。从头算量子力学方法被用来确定一些模型系统激发态的势函数，然后是一个包含分子内氢键的系统。正在计算反应速率和氘同位素效应。许多酶催化的生物过程中涉及的质子转移反应已经通过理论和实验方法进行了广泛的研究，但对于激发态之间类似反应的性质知之甚少。这些激发态的势能面可能与基态的势能面有根本的不同，从而导致完全不同的动力学行为。目前的项目正在研究这些系统。

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a project directed by Dr. Scheiner to investigate excited state proton transfer reactions. Ab initio quantum mechanical methods are being used to determine the potential functions of the excited states of some model systems and then a system containing an intra- molecular hydrogen bond. Reaction rates and deuterium isotope effects are being computed. %%% Proton transfer reactions involved in many enzyme-catalyzed biological processes have been extensively investigated by both theoretical and experimental methods, but little is yet known regarding the nature of similar reactions between excited molecular states. The potential energy surface of such excited states may differ radically from that of the ground state and quite different kinetic behavior may follow. Such systems are being investigated in the current project.