title: Investigation of the structure and interaction of cellulose triacetate I crystal using ab initio calculations.
abstract: The crystal structure of cellulose triacetate I (CTA I) was investigated using first-principles density functional theory (DFT) calculations. The results are in good agreement with the experimental structure obtained by Sikorski et al. when performing the calculation with inclusion of the dispersion correction. However, the cell parameters calculated with inclusion of the dispersion correction are slightly smaller than those experimentally obtained, especially along the a-axis. This smaller cell parameter could be reasonably explained by considering thermal expansion effects, since optimization with the density functional calculation gives the structure without inclusion of thermal effects. The atoms-in-molecules (AIM) theory is also employed to identify and characterize interatomic interactions in the CTA I crystal. CH/O interactions sites are shown to exist in the crystal structure of CTA I. Moreover, CH/O interactions are considered the main interactions in operation to maintain the crystal structure of CTA I.
authors.affiliation: Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan.
authors.forename: Takanori
authors.initials: T
authors.lastname: Kobayashi
authors.affiliation: Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan.
authors.forename: Daichi
authors.initials: D
authors.lastname: Hayakawa
authors.affiliation: Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan.
authors.forename: Tegshjargal
authors.initials: T
authors.lastname: Khishigjargal
authors.affiliation: Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-Ku, Yokohama 240-8501, Japan. Electronic address: k-ueda@ynu.ac.jp.
authors.forename: Kazuyoshi
authors.initials: K
authors.lastname: Ueda
mesh_terms: D002482:Cellulose / Q000031:analogs & derivatives* / Q000737:chemistry; D003460:Crystallization; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D002482:Cellulose; C024671:cellulose triacetate
keywords: AIM analysis; CH/O interaction; CTA I crystal; Cellulose triacetate; Density functional calculation; Dissolution