Conformational stability of poly(trimethylene oxide) by the CNDO/2 calculations |
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| Authors: | Masaru Ohsaku Takeshi Izuoka Hiromu Murata Akira Imamura |
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| Affiliation: | Department of Chemistry, Faculty of Science, Hiroshima University, Higashisenda-machi, Hiroshima 730, Japan;Department of Chemistry, Shiga University of Medical Science, Setatsukinowa-cho, Otsu, Shiga 520-21, Japan |
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| Abstract: | The CNDO/2 calculations using the tight-binding approximation for polymers were carried out on poly(trimethylene oxide), (OCH2CH2CH2)n, assuming three crystal modifications, zigzag, orthorhombic, and trigonal forms. The relative stability among the three forms in the polymer was reasonably reproduced by the present calculations. The factors governing the conformational stability were demonstrated. |
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