Scaling in polymers: I. The ortho-fused spiral-benzenes

Abstract

Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total electronic energy of the fully-optimized structures of a homologous series of polymers. This model was tested with both ab-initio DFT and molecular mechanics methods on the ortho-fused spiral-benzenes. Both methods predict linear scaling of total polymer energy with increasing number of repeating units added. Since this is also the case for the linear ortho-fused zigzag-benzenes and other polymers, it is postulated that the model is applicable to polymers in general. It may, therefore, be used to predict physical properties of long-chain polymers.