Abstract
The CNDO/2 method using the tight-binding approximation for polymers was applied to poly(hydroxymethylene) (PHM) and poly(vinyl alcohol) (PVA) in several conformations. CNDO/2 calculations were also carried out for the model molecules of PVA. The stability difference estimated experimentally between the isotactic and syndiotactic polymers was reasonably explained by the present calculations. The contribution of hydrogen bonding to the stability of these polymer molecules is discussed.
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Ohsaku, M., Hatamoto, T., Imamura, A. et al. Electronic and Molecular Structures of Poly(hydroxymethylene) and Poly(vinyl alcohol). Polym J 13, 733–740 (1981). https://doi.org/10.1295/polymj.13.733
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DOI: https://doi.org/10.1295/polymj.13.733
