XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Determining the structure of dialdehyde functionalised cellulose nanocrystals using semi-empirical molecular modelling
Thomas Morgan, Theo van de Ven and M. A. Whitehead
Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, QC, H3A 2K6, Canada
The crystalline structure of cellulose is studied using Semi Empirical Molecular Modelling. Hydrogen bonding is found to hold the cellulose chains together in each plane of the crystal while the separate planes of cellulose are found to stack on top of each other in a staggered fashion. Dialdehyde functionalised cellulose is examined and the structure is found to be less crystalline than unmodified cellulose with fewer hydrogen bonds between the chains. The mechanism for the periodate oxidation of cellulose is studied.








Figure 1. Single layer dialdehyde modified cellulose.

Figure 2. Single layer dialdehyde modified cellulose showing DLMOs. H bond circled in black.


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