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Revealing noncovalent interactions in quantum crystallography: Taurine revisited

Authors

  • Jack Yang,

    1. Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstrasse 40, Münster 48149, Germany
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  • Mark P. Waller

    Corresponding author
    1. Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstrasse 40, Münster 48149, Germany
    • Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstrasse 40, Münster 48149, Germany
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Abstract

The charge density distribution in taurine (2-aminoethane-sulfonic acid) is further studied with the molecular orbital occupation number refinement scheme. The recently proposed NCIPLOT scheme (Johnson et al., J. Am. Chem. Soc. 2010, 132, 6498) is applied to visualize the noncovalent interactions from experimentally refined charge densities. Herein, we demonstrate the evolution of the reduced density gradient isosurface during the charge density refinement process. © 2012 Wiley Periodicals, Inc.

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