Electrochemical reduction of tert-butyl chloride—Computational study

摘要: Abstract In this work kinetics of the electrochemical reduction tert-butyl chloride molecule are studied. The two-dimensional potential surface E ( x , y ) was obtained from Hamiltonian model used earlier [1] to study quantum effects on reaction rate same reaction. series molecular dynamics simulations two different models, isotropic γ  =  and anisotropic  >  ), friction parameters for solvent C–Cl bond were considered. An influence several factors, such as an overpotential, a coefficient temperature, constants k with models presented compared results non-adiabatic mechanism. It is shown, that predicts generally much smaller rates when those calculated also model. On curves turnover region very well defined relatively low frictions in case, while case it shifted towards higher values. all saddle point avoidance phenomenon observed its extent conditions discussed. Transfer coefficients α adiabatic mechanisms function overpotential temperature presented.