skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts

Authors:
; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1385107
DOE Contract Number:  
SC0001090
Resource Type:
Journal Article
Journal Name:
Cellulose
Additional Journal Information:
Journal Volume: 21; Journal Issue: 6; Related Information: CLSF partners with Pennsylvania State University (lead); North Carolina State University; University of Rhode Island; Virginia Tech University; Journal ID: ISSN 0969-0239
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
biofuels (including algae and biomass), bio-inspired, membrane, carbon sequestration, materials and chemistry by design, synthesis (self-assembly)

Citation Formats

Shklyaev, Oleg E., Kubicki, James D., Watts, Heath D., and Crespi, Vincent H. Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts. United States: N. p., 2014. Web. doi:10.1007/s10570-014-0448-3.
Shklyaev, Oleg E., Kubicki, James D., Watts, Heath D., & Crespi, Vincent H. Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts. United States. doi:10.1007/s10570-014-0448-3.
Shklyaev, Oleg E., Kubicki, James D., Watts, Heath D., and Crespi, Vincent H. Wed . "Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts". United States. doi:10.1007/s10570-014-0448-3.
@article{osti_1385107,
title = {Constraints on $${\rm I}\beta$$ I β cellulose twist from DFT calculations of $$^{13}\hbox {C}$$ 13 C NMR chemical shifts},
author = {Shklyaev, Oleg E. and Kubicki, James D. and Watts, Heath D. and Crespi, Vincent H.},
abstractNote = {},
doi = {10.1007/s10570-014-0448-3},
journal = {Cellulose},
issn = {0969-0239},
number = 6,
volume = 21,
place = {United States},
year = {2014},
month = {9}
}

Works referenced in this record:

Studies of microstructure in native celluloses using solid-state carbon-13 NMR
journal, August 1984

  • VanderHart, David L.; Atalla, R. H.
  • Macromolecules, Vol. 17, Issue 8
  • DOI: 10.1021/ma00138a009

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
journal, August 2011

  • Papajak, Ewa; Zheng, Jingjing; Xu, Xuefei
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200106a

Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations
journal, April 2011

  • Paavilainen, Sami; Róg, Tomasz; Vattulainen, Ilpo
  • The Journal of Physical Chemistry B, Vol. 115, Issue 14
  • DOI: 10.1021/jp111459b

A Multi-standard Approach for GIAO 13 C NMR Calculations
journal, October 2009

  • Sarotti, Ariel M.; Pellegrinet, Silvina C.
  • The Journal of Organic Chemistry, Vol. 74, Issue 19
  • DOI: 10.1021/jo901234h

Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers
journal, March 2011

  • Watts, Heath D.; Mohamed, Mohamed Naseer Ali; Kubicki, James D.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 9
  • DOI: 10.1021/jp110330q

Computer simulation studies of microcrystalline cellulose Iβ
journal, January 2006


Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis
journal, March 2013

  • Zhao, Zhen; Shklyaev, Oleg E.; Nili, Abdolmajid
  • The Journal of Physical Chemistry A, Vol. 117, Issue 12
  • DOI: 10.1021/jp3089929

Inhomogeneous Electron Gas
journal, November 1964


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities
journal, October 1997

  • Gottlieb, Hugo E.; Kotlyar, Vadim; Nudelman, Abraham
  • The Journal of Organic Chemistry, Vol. 62, Issue 21
  • DOI: 10.1021/jo971176v

The DFT route to NMR chemical shifts
journal, January 1999


Crystal Structure and Hydrogen Bonding System in Cellulose I α from Synchrotron X-ray and Neutron Fiber Diffraction
journal, November 2003

  • Nishiyama, Yoshiharu; Sugiyama, Junji; Chanzy, Henri
  • Journal of the American Chemical Society, Vol. 125, Issue 47
  • DOI: 10.1021/ja037055w

1H and 13C solid-state NMR of Gossypium barbadense (Pima) cotton
journal, April 2008


Nanostructure of cellulose microfibrils in spruce wood
journal, November 2011

  • Fernandes, A. N.; Thomas, L. H.; Altaner, C. M.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 47
  • DOI: 10.1073/pnas.1108942108

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory
journal, January 1995

  • Schreckenbach, Georg; Ziegler, Tom
  • The Journal of Physical Chemistry, Vol. 99, Issue 2
  • DOI: 10.1021/j100002a024

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
journal, January 1998

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 108, Issue 2
  • DOI: 10.1063/1.475428

A comparison of models for calculating nuclear magnetic resonance shielding tensors
journal, April 1996

  • Cheeseman, James R.; Trucks, Gary W.; Keith, Todd A.
  • The Journal of Chemical Physics, Vol. 104, Issue 14
  • DOI: 10.1063/1.471789

Alteration of in vivo cellulose ribbon assembly by carboxymethylcellulose and other cellulose derivatives
journal, July 1982


Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose
journal, February 2013


Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

  • Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
  • Journal of Computational Chemistry, Vol. 4, Issue 3
  • DOI: 10.1002/jcc.540040303

Determination of the Through-Bond Carbon−Carbon and Carbon−Proton Connectivities of the Native Celluloses in the Solid State
journal, July 2003

  • Kono, Hiroyuki; Erata, Tomoki; Takai, Mitsuo
  • Macromolecules, Vol. 36, Issue 14
  • DOI: 10.1021/ma021769u

Native Cellulose: A Composite of Two Distinct Crystalline Forms
journal, January 1984


Molecular modeling suggests induced fit of Family I carbohydrate-binding modules with a broken-chain cellulose surface
journal, January 2007

  • Nimlos, Mark R.; Matthews, James F.; Crowley, Michael F.
  • Protein Engineering, Design and Selection, Vol. 20, Issue 4
  • DOI: 10.1093/protein/gzm010

Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
journal, August 2002

  • Nishiyama, Yoshiharu; Langan, Paul; Chanzy, Henri
  • Journal of the American Chemical Society, Vol. 124, Issue 31
  • DOI: 10.1021/ja0257319

A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size
journal, December 2013


Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
journal, November 1990

  • Wolinski, Krzysztof; Hinton, James F.; Pulay, Peter
  • Journal of the American Chemical Society, Vol. 112, Issue 23
  • DOI: 10.1021/ja00179a005

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965