Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

Lee, Christopher M.; Kubicki, James D.; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C.; Kim, Seong H.

doi:10.1021/acs.jpcb.5b08015

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

Journal Article · Mon Nov 30 00:00:00 EST 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b08015· OSTI ID:1387341

Lee, Christopher M. ^[1]; Kubicki, James D. ^[2]; Fan, Bingxin ^[1]; Zhong, Linghao ^[3]; Jarvis, Michael C. ^[4]; Kim, Seong H. ^[1]

Pennsylvania State Univ., University Park, PA (United States). Materials Research Inst. and Center for Lignocellulose Structure and Formation
Univ. of Texas, El Paso, TX (United States); Pennsylvania State Univ., University Park, PA (United States). Center for Lignocellulose Structure and Formation
Pennsylvania State Univ., Mont Alto, PA (United States)
Univ. of Glasgow, Scotland (United Kingdom)

Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Finally, comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF); Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); United Kingdom Biotechnology and Biological Sciences Research Council (BBSRC)

Grant/Contract Number:: SC0001090

OSTI ID:: 1387341

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 49 Vol. 119; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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