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Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

J. Chem. Phys. 131, 144503 (2009); doi:10.1063/1.3225270

Published 8 October 2009

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Jessica C. Johnston,1 Robbie J. Iuliucci,1 Julio C. Facelli,2 George Fitzgerald,3 and Karl T. Mueller4
1Department of Chemistry, Washington and Jefferson College, Washington, Pennsylvania 15301, USA
2Department of Biomedical Informatics and Center for High Performance Computing, The University of Utah, Salt Lake City, Utah 84112, USA
3Accelrys, Inc., San Diego, California 92121, USA
4Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, USA
In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. ©2009 American Institute of Physics
History: Received 14 March 2009; accepted 17 August 2009; published 8 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/144503/1
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KEYWORDS and PACS

Keywords
PACS
  • 76.60.Cq
    Chemical and Knight shifts (condensed matter NMR)
  • 71.70.Jp
    Nuclear states and interactions (condensed matter)
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.15.Dx
    Computational methodology (condensed matter electronic structure)
  • 61.66.Hq
    Crystal structure of specific organic compounds
  • 61.50.Lt
    Crystal binding; cohesive energy
  • 75.30.Cr
    Saturation moments and magnetic susceptibilities in magnetically ordered materials
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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