How Does Computational Chemistry Aid in Predicting Reaction Pathways?
Computational chemistry plays a pivotal role in predicting reaction pathways. By using methods like Density Functional Theory, scientists can calculate the potential energy surfaces (PES) of reactants, intermediates, and products. This information helps in identifying the most favorable pathways and the energy barriers associated with each step. Molecular dynamics simulations can provide insights into the dynamics of the reaction, including the formation and breakage of chemical bonds.
