title: Experimental and theoretical charge density study of the neurotransmitter taurine.
abstract: The experimental electron density distribution in taurine, 2-aminoethane sulfonic acid, 1, has been determined from high-resolution X-ray diffraction data collected at a temperature of 100 K. Taurine crystallizes as a zwitterion in the monoclinic space group P2(1)/c. Topological analysis of the experimental electron density and a comparison with high-level theoretical gas-phase calculations show that the crystal environment has a significant influence on the electronic configuration of the sulfonate moiety in 1, which in the crystal is more delocalized than in the gas phase. This crystal effect is mainly due to hydrogen bonding.
authors.affiliation: School of Chemistry University of Sydney, Sydney, NSW 2006, Australia. d.hibbs@chem.usyd.edu.au
authors.forename: David E
authors.initials: DE
authors.lastname: Hibbs
authors.forename: Charles J
authors.initials: CJ
authors.lastname: Austin-Woods
authors.forename: James A
authors.initials: JA
authors.lastname: Platts
authors.forename: Jacob
authors.initials: J
authors.lastname: Overgaard
authors.forename: Peter
authors.initials: P
authors.lastname: Turner
mesh_terms: D000818:Animals; D018360:Crystallography, X-Ray; D006801:Humans; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D018377:Neurotransmitter Agents / Q000737:chemistry; D013654:Taurine / Q000737:chemistry*
chemical_list: D018377:Neurotransmitter Agents; D013654:Taurine