Comparing the Effect of Counter Ions, Solvent Molecules, and Electron Correlation on Homogeneous Reaction Models

Continuum solvation models are widely used for studying solvation in homogeneous solvents and more recently at liquid/solid interfaces. While these models are computationally efficient and straightforward to use, by virtue of being continuum models, they sometimes will not correctly model important explicit intermolecular interactions that play significant roles in solution phase reaction pathways. Using CO₂ reduction by NaBH₄ and NaBH₃OH in aqueous solution as test cases, we prescribe a computational workflow involving nudged elastic band methods to obtain nuclear coordinates for explicitly solvated reaction pathways. Using this approach, we will discuss how explicit interactions between solutes, solvent molecules, and counter ions contribute in consort to fundamental hydride transfer processes in solution.