Graph—theoretical approach to the calculation of physico-chemical properties of polymers |
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| Authors: | Ov Mekenyan S Dimitrov D Bonchev |
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| Institution: | Department of Physical Chemistry, Higher School of Chemical Technology, Burgas, BU-8010, Bulgaria |
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| Abstract: | A topological extrapolation method for the calculation of various properties (melting points, refractive indices, specific rotation, etc.) of infinite linear polymers is developed. The rapid convergence of the oligomer extrapolation series results in very good agreement between calculated and experimental values. Comparison between the proposed method and other empirical or semi-empirical methods (the group addition method and the Pade-approximation) is also presented. |
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| Keywords: | To whom correspondence and reprint requests should be addressed |
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