Revealing noncovalent interactions in quantum crystallography: Taurine revisited

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 fr...

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Bibliographic Details
Published inJournal of computational chemistry Vol. 34; no. 6; pp. 466 - 470
Main Authors Yang, Jack, Waller, Mark P.
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 05.03.2013
Wiley Subscription Services, Inc
Subjects
Analytical chemistry
charge density
Chemical bonds
Crystallography
Molecular chemistry
noncovalent
quantum crystallography
Quantum Theory
supramolecular interactions
Taurine - chemistry
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Summary: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. Noncovalent interactions (NCIs) in a molecular crystal of taurine are analyzed using the NCI theory. This leads to an intuitive visualization of NCIs in experimentally refined densities.
Bibliography:Deutsche Forschungsgemeinschaft
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ArticleID:JCC23155
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content type line 23
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.23155