Exploring the conformational space of amorphous cellulose using NMR chemical shifts

Tetsuya Mori; Eisuke Chikayama; Yuuri Tsuboi; Nobuhiro Ishida; Noriko Shisa; Yoshiyuki Noritake; Shigeharu Moriya; Jun Kikuchi

doi:10.1016/j.carbpol.2012.06.027

Exploring the conformational space of amorphous cellulose using NMR chemical shifts

Carbohydr Polym. 2012 Oct 15;90(3):1197-203. doi: 10.1016/j.carbpol.2012.06.027. Epub 2012 Jun 19.

Authors

Tetsuya Mori¹, Eisuke Chikayama, Yuuri Tsuboi, Nobuhiro Ishida, Noriko Shisa, Yoshiyuki Noritake, Shigeharu Moriya, Jun Kikuchi

Affiliation

¹ Biotechnology Laboratory, Toyota Central R&D Laboratories, Inc., 41-1, Nagakute 480-1192, Japan. tmori@psc.riken.jp

PMID: 22939331
DOI: 10.1016/j.carbpol.2012.06.027

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Acinetobacter / chemistry
Carbohydrate Conformation
Carbon Isotopes / chemistry
Cellulose / chemistry*
Magnetic Resonance Spectroscopy*
Molecular Dynamics Simulation*

Substances

Carbon Isotopes
Cellulose