Work

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

Year: 2026

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide An extended silicate molecular cluster was used to perform density functional theory calculations to determine if an S N 2 mechanism, where OH – attacks a Q 1 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.

Source: ACS Earth and Space Chemistry

DOI: 10.1021/acsearthspacechem.5c00356

Authors: Heath D. Watts, James D. Kubicki

Institution: The University of Texas at El Paso

Language: English

Topic: Chemical Reaction Mechanisms

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Office of Science