Modeling an S N 2 Reaction Mechanism for Hydrolysis of Siloxane Linkages with Density Functional Theory under Basic Conditions and Implications for Dissolution of Quartz

An extended silicate molecular cluster was used to perform density functional theory calculations to determine if an SN2 mechanism, where OH– attacks a Q1 Si coupled with Na+ charge balancing an adjacent siloxane bridging O atom, could explain the observed energy of activation of quartz dissolution under basic conditions.