The combination of X-ray, neutron, vibrational and nuclear magnetic resonance (NMR) spectroscopies has led to detail insights into the molecular structure of cellulose and its interactions with other plant cell wall components <i>in muro</i>. No technique provides an unambiguous interpretation of the molecular and nanoscale structure and chemistry however. Density functional theory (DFT) calculations are useful in this regard because they can be used to model structure, thermodynamics and kinetics with atomistic detail. The key is to ensure that the model results are consistent with experimental observables to the greatest extent possible. Our work focuses on reproducing known cellulose structures, vibrational frequencies and <sup>13</sup>C NMR chemical shifts to benchmark the DFT predictions. DFT models can then be used to understand cellulose surface structure and interactions with other components that make up the foundation of the plant cell wall.

Density functional theory modeling of cellulose and its interactions in plant cell walls

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.