QUANTUM-MECHANICAL CALCULATIONS OF ELECTR ON STRUCTURES OF LINEAR CONJUGATED POLYMERS .1. POLY(ACRYLONITRILE)

Conformations of various forms of poly(acrylonitrile) were determined by minimizing the overall molecule energy with a special attention to the ladder-like forms. The semiempirical CNDO method was used with res pect to the large extent of studied systems. The obtained results were used as a base for calculations of primary electron properties and el ectron absorption spectra. The calculated spectra were compared with e xperimental ones found in literature. Among others, the absorption spe ctra can be utilized for the identification of various poly(acrylonitr ile) forms in thermally modified experimental samples.