title: Exploring the conformational space of amorphous cellulose using NMR chemical shifts.
abstract: (13)C-labeled amorphous cellulose and (13)C NMR chemical shifts by 2D (13)C-(13)C correlation spectroscopy were obtained in the regenerated solid-state from ionic liquids. On the basis of the assigned chemical shifts, combined with information from molecular dynamics and quantum chemistry computer simulations a twisted structure for amorphous cellulose is proposed exposing more hydrophilic surface than that of extended crystalline cellulose.
authors.affiliation: Biotechnology Laboratory, Toyota Central R&D Laboratories, Inc., 41-1, Nagakute 480-1192, Japan. tmori@psc.riken.jp
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Mori
authors.forename: Eisuke
authors.initials: E
authors.lastname: Chikayama
authors.forename: Yuuri
authors.initials: Y
authors.lastname: Tsuboi
authors.forename: Nobuhiro
authors.initials: N
authors.lastname: Ishida
authors.forename: Noriko
authors.initials: N
authors.lastname: Shisa
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Noritake
authors.forename: Shigeharu
authors.initials: S
authors.lastname: Moriya
authors.forename: Jun
authors.initials: J
authors.lastname: Kikuchi
mesh_terms: D000150:Acinetobacter / Q000737:chemistry; D002236:Carbohydrate Conformation; D002247:Carbon Isotopes / Q000737:chemistry; D002482:Cellulose / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation
chemical_list: D002247:Carbon Isotopes; D002482:Cellulose