Quantum-Mechanical QSPR Models for Polymerization Volume Change of Epoxides and Methacrylates Based on Mercury Dilatometry Results

Polymer (Guildf). 2006 Dec 8;47(26):8595-8603. doi: 10.1016/j.polymer.2006.10.015.


Polymerization volume change (PVC) was measured systematically using mercury dilatometry for 41 epoxide and methacrylate monomers with quartz filler. Quantitative structure property relationship (QSPR) models were developed based on this previously unreported data to gain insight in the data collection method for future models. Successful models included only data from those samples which polymerized to hardness. The most significant descriptors in these models related to monomer reactivity. In contrast, PVC data collected under experimental conditions which maximized monomer conversion resulted in descriptors describing size and branching, indicating conversion must be considered for future PVC measurements. A Rule of Mixtures (ROM) correction term improved correlations of the dilatometer data with varying quartz content, and an adjustment for conversion may similarly enable inclusion of data which had not polymerize to hardness.