Molecular modelling of poly(methylidene malonate 2.1.2) using a continuum solvation approach

Molecular modelling studies have been undertaken to investigate the propert ies of poly(methylidene malonate 2.1.2). The influence of several factors h as been evaluated: the size effect with three degrees of polymerization (n = 5, 20 and 40), the role of the solvent (polar and apolar) with an implici t solvation treatment, the influence of the degree of erosion, and the role of the tacticity. Estimations of the lipophilicity of oligomers have been obtained by Monte Carlo studies followed by molecular lipophilic potential calculations on the molecular surfaces of the conformers. Then, using molec ular dynamics with an implicit treatment of solvent, the shape of the polym ers was studied. The results are in good agreement with experimental solubi lity information and new data about the potential role of the tacticity hav e been obtained. (C) 1999 Society of Chemical Industry.