title: Revealing noncovalent interactions in quantum crystallography: taurine revisited.
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.
authors.affiliation: Organisch-Chemisches Institut, Westfälische Wilhelms-Universität Münster, Corrensstrasse 40, Münster 48149, Germany.
authors.forename: Jack
authors.initials: J
authors.lastname: Yang
authors.forename: Mark P
authors.initials: MP
authors.lastname: Waller
mesh_terms: D003461:Crystallography; D011789:Quantum Theory; D013654:Taurine / Q000737:chemistry*
chemical_list: D013654:Taurine