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A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size

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An Erratum to this article was published on 18 February 2014

Abstract

Plane wave and molecular orbital density functional theory calculations with periodic models and oligomer fragments based on Iβ cellulose showed relationships among hydrogen bond (H-bond) lengths, angles, energies, and vibrational frequencies. Significantly, the 13C NMR chemical shifts (δ13C), glycosidic and hydroxymethyl torsion angles, H-bond vibrational frequencies, and H-bond geometries results all suggest the predominance of the crystallographic structure C rather than structure A of Iβ cellulose as reported by Nishiyama et al. (J Am Chem Soc 124(31):9074–9082, 2002). The results reported herein also clarified that the δ13C and δ13C′ data from Erata et al. (Cellul Commun 4:128–131, 1997) correspond to δ13C from the origin and center chains of cellulose, respectively. Moreover, this work discusses the use of cellulose oligomer fragments for their potential use in understanding cellulose assembly.

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Authors and Affiliations

  1. Department of Geosciences, The Pennsylvania State University, University Park, PA, 16802, USA

    Heath D. Watts & James D. Kubicki

  2. Center for Lignocellulose Structure and Formation, The Pennsylvania State University, University Park, PA, 16802, USA

    Heath D. Watts & James D. Kubicki

  3. School of Advanced Sciences, VIT University, Vellore, 632 014, India

    Mohamed Naseer Ali Mohamed

  4. Earth and Environmental Systems Institute, The Pennsylvania State University, University Park, PA, 16802, USA

    James D. Kubicki

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  1. Heath D. Watts
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Correspondence to Heath D. Watts.

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Watts, H.D., Mohamed, M.N.A. & Kubicki, J.D. A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size. Cellulose 21, 53–70 (2014). https://doi.org/10.1007/s10570-013-0128-8

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