publication . Conference object . 2020

Elucidation of reactive sites of wood modified with acetic anhydride: Insights from density functional theory calculations

Veerapandian Ponnuchamy; Sandak, Anna; Sandak, Jakub; Diaz, Rene Herrera;
Closed Access
  • Published: 10 Jun 2020
  • Publisher: Zenodo
Abstract
Density functional theory (DFT) was employed to investigate the interaction of cellulose and lignin with acetic anhydride for explaining the wood modification process. Atoms in molecules (AIM) and reduced density gradient (RDG) along with non-covalent interaction (NCI) plots were used to analyse the intermolecular bonding characteristics. Cellulose was modelled with a cellobiose unit (dimer of glucose) and dibenzodioxocin was used to represent lignin model. This typical lignin model has three predominant linkages such as β-O-4, α-O-4 and 5-5’. All DFT calculations were performed at dispersion-corrected wB97X-D/6-311g(d,p) level of theory. The obtained results re...
Subjects
Medical Subject Headings: complex mixturestechnology, industry, and agriculture
free text keywords: wood modification, density functional theory, esterification, acetic anhydride, acetylation, wood functionalization
Funded by
EC| InnoRenew CoE
Project
InnoRenew CoE
Renewable materials and healthy environments research and innovation centre of excellence
  • Funder: European Commission (EC)
  • Project Code: 739574
  • Funding stream: H2020 | SGA-CSA
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Zenodo
Conference object . 2020
Provider: Datacite
Closed Access
Zenodo
Conference object . 2020
Provider: Datacite
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