Solvent reaction coordinate for an S${}_N$2 reaction

Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2

We study the prototypical SN2 reaction Cl${}^{-}$ + CH${}_3$Cl $\to$ CH${}_3$Cl + Cl${}^{-}$ in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…