A TOPOLOGICAL APPROACH TO THE MODELING OF POLYMER PROPERTIES (THE TEMPO METHOD)

The topological extrapolation method for the modelling of polymer properties (TEMPO) is outlined. It is based on the topological description of the polymer elementary units by means of the normalised Wiener number represented as a polynomial in degree 3 with respect to the number of atoms. The properties of the infinite polymers are evaluated by making use of a specific extrapolating technique applied to regression models derived for the respective polymerhomologous series. The inherent topological background of the TEMPO approach makes its predictions more reliable than the known Pade approximation. The method is extensively applied to the calculation of pi-electron energies and energy gaps of various conjugated polymers, as well as to the assessment of the melting point, density, refractive index, and specific rotation of some industrially produced polymers.