Crystal structure of cellulose polymorphs by potential energy calculations: 2. Regenerated and native celluloses

Most probable crystal structure models of regenerated and native celluloses are derived through combined optimization of the crystallographic R″ factor and potential energy of the system. The most preferable models of regenerated cellulose are found to be essentially identical to those found previou...

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Bibliographic Details
Published in:Polymer (Guilford) 1986-04, Vol.27 (4), p.597-601
Main Authors: Pertsin, A.J., Nugmanov, O.K., Marchenko, G.N.
Format: Article
Language:English
Subjects:
cellulose
crystal structure refinement
potential energy calculation
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Summary:Most probable crystal structure models of regenerated and native celluloses are derived through combined optimization of the crystallographic R″ factor and potential energy of the system. The most preferable models of regenerated cellulose are found to be essentially identical to those found previously for mercerized cellulose. The best parallel and antiparallel models of native cellulose are very close in energy and possess statistically equivalent R″ factors. In both models there are intramolecular O(3)HO(5′) and O(2)HO(6′) hydrogen bonds and intermolecular O(6)HO(3″) bonds in the ac plane.
ISSN:0032-3861
1873-2291
DOI:10.1016/0032-3861(86)90246-6