Abstract
An energy calculation procedure by using the ab initio molecular orbital (MO) method was derived for the estimation of the stabilizing energy of double-stranded helices on large oligomers and so polymers, although the usual ab initio MO method can not treat polymers. This procedure was applied to the main-chain atom model of isotactic poly(methyl methacrylate) double-stranded helix. The results indicate that the calculated stabilizing energy on small oligomers is in good agreement with those by the usual method. Therefore, this procedure was found to be extensively applicable to the ab initio MO studies on the molecular-weight dependency of the stabilizing energy of polymer double-stranded helices.
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Kusanagi, H., Chatani, Y. & Tadokoro, H. An Approach to the ab initio Molecular Orbital Calculation of the Stabilizing Energy on Polymer Double-Stranded Helix. Polym J 29, 65–68 (1997). https://doi.org/10.1295/polymj.29.65
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DOI: https://doi.org/10.1295/polymj.29.65