Abstract:
:Miniature crystal models of cellulose and other carbohydrates were evaluated with the molecular mechanics program MM3. The models consisted of groups of 24 to 32 monosaccharide residues, with the models of mono- and disaccharides based on well-established, single-crystal work. Structures of the cellulose forms and cellotetraose were based on published work using fibre diffraction methods. A structure for the single-chain I alpha cellulose unit cell was also tested. A dielectric constant of about 4 was best for this type of work. Calculated intra- and intermolecular energy for glucose agreed with literature values for the heat of combustion. Cellulose II had the lowest calculated energy for a cellulose form, followed by I alpha, cellulose III(I), ramie I, IV(II) and IV(I). Optimization of cellulose IV caused larger mean atomic movements from the original crystallographic positions than the other cellulose forms, and cellotetraose had larger movements than any of the other structures. Lattice energies for the cellulose forms were about 20 kcal/mol of glucose residues, with a dominant van der Waals component.
journal_name
Int J Biol Macromoljournal_title
International journal of biological macromoleculesauthors
French AD,Miller DP,Aabloo Adoi
10.1016/s0141-8130(05)80085-6subject
Has Abstractpub_date
1993-02-01 00:00:00pages
30-6issue
1eissn
0141-8130issn
1879-0003pii
S0141-8130(05)80085-6journal_volume
15pub_type
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