Kinetic isotope effects for nonadiabatic proton transfer reactions in a polar environment. 1. Interpretation of tunneling kinetic isotopic effects

A theoretical study of primary kinetic isotope (KIEs) is presented for proton transfer (PT) reactions in a polar environment in the nonadiabetic regime. Four individual KIE aspects including KIE magnitude, temperature dependence, variation with reaction asymmetry and adherence to the Swain-Schaad relationship are analyzed for tunneling PT reactions.