MOLECULAR MODELING OF POLYMERS .3. PREDICTION OF GLASS-TRANSITION TEMPERATURES OF POLY(ACRYLIC ACID), POLY(METHACRYLIC ACID) AND POLYACRYLAMIDE DERIVATIVES

The establishment of the relations between the glass transition temper atures of polymers, such as poly(acrylic acid), poly(methacrylic acid) , polyacrylamide and their derivatives, and the electronic structure o f their monomers calculated by various methods such as the quantum che mical methods AM1 and PM3, and the Gasteiger-Huckel method has been in vestigated. Partial charges of some important atoms in the monomer tog ether with the degree of substitution and chain length of the hydrocar bon group of ester or amide functions of the monomer were used as desc riptors. The results indicate that the quantum chemical methods PM3 an d especially AM1 lead to models of superior predictability compared to the one obtained by the Gasteiger-Huckel method.