PHOTOPHYSICAL PROPERTIES, INTERMOLECULAR INTERACTIONS, AND MOLECULAR-DYNAMICS OF POLY(ETHYLENE-TEREPHTHALATE)

Classical molecular dynamics simulations and quantum-mechanical computations (using the spectroscopically parameterized CNDO/S3 model) are performed to characterize the dynamic structure, intermolecular interactions, and photophysical properties of poly(ethylene terephthalate). These studies indicate that the 368- and 534-nm emissions-unexplainable in terms of single-strand monomeric properties-do not arise as a result of interactions between polymer strands in their crystalline orientation but must originate in the amorphous regions of the polymer films.