Rate constants and first-principles trajectories for attack at tetrahedral carbon: Role of molecular orientation on chiral selectivity

Abstract

Molecular orientation is an important tool for the characterization of dynamical and kinetic properties in collisional processes. The Aquilanti mechanism concerns the role played by molecular orientation in collisions with chirality discrimination. Here, the Aquilanti mechanism is observed by calculations of stationary points and simulations based on first-principle molecular dynamics on prototypical bimolecular nucleophilic substitution (SN2) and bimolecular elimination mechanisms (E2).