Structure-Property Study of some Phosphorus-Containing Polymers by Computational Methods

This paper presents a structure-property study for a series of polyphosphates and polyphosphonates modeled by their dimers obtained from previous studies. Dimer structures were studied by molecular mechanics and the semiempirical AM1 method. Structural parameters were derived from the structures of minimum energy thus obtained. The influence of calculated structural descriptors of polyphosphates and polyphosphonates on their glass transition temperature was accomplished by Multiple Linear Regression (MLR). Information on the nature of structural descriptors which influence the glass transition temperature was given. Increase of the width of substituent attached to the phsphorus atom increases the glass transition temperature. Higher polymer rigidity increases the glass transition temperature. The extended form of polymer favours the increase of the glass transition temperature.