Density-Functional-Theory-Based Molecular Dynamics Study of 1, 3, 5-Trioxane and 1, 3-Dioxolane Protolysis

We present a density-functional-theory-based molecular dynamics study of the protonation reaction of 1, 3, 5-trioxane and 1, 3-dioxolane. The dynamics of the reaction is followed through variations in molecular conformations as well as in the chemical bonding. Insight is gained into some of the elementary processes and reaction mechanisms relevant to complex polymerization reactions of wide application and of interest in industrial chemistry. © 1994, American Chemical Society. All rights reserved.