Modelling of the interactions between a photochromic naphthopyran and a poly(methyl methacrylate) matrix through the variation of the glass transition temperature and application of the energy/volume/mass (EVM) model

摘要

A quantitative structure property relationship (QSPR) model, called the EVM (energy, volume, mass) model, to calculate the glass transition temperature (T_g) of a poly(methyl methacrylate) matrix as a support of a naphthopyran photochromic pigment, as a function of the concentration of this pigment, is described. The interactions between the photochromic pigment and the polymer matrix, and especially the van der Waals non-bonding interactions, are important for the photochromic behaviour of the optical material and the commercial availability of glasses. The prediction of T_g through a multiparametric relationship is interesting for the choice of the best conditions of formulation of the couple photochromic pigment-polymer matrix.