title: Charge-density distribution in potassium dihydrogen phosphoglycolate--a comparison of phosphate and phosphonate groups.
abstract: Analysis of the experimental and theoretical charge-density distribution in potassium dihydrogen phosphoglycolate has been performed. The P-O bonds in the phosphate group are more polarized and the P atom is more positively charged than in phosphonate groups. The P-O bonds belong to a transit closed-shell (or polar covalent) class, while the ester C-O bond is a covalent (or shared-shell) bond. The coordination of potassium exerts a small effect on the phosphate group, whereas more pronounced changes, e.g. concerning the ellipticities of the C-O bonds, may be observed. The profiles of Laplacians and ellipticities give more insight in the polarization of the bonds.
authors.affiliation: Wydział Chemii, Uniwersytet Wrocławski, ul. F. Joliot-Curie 14, 50-383 Wrocław, Poland. adrian.mermer@gmail.com
authors.forename: Adrian
authors.initials: A
authors.lastname: Mermer
authors.forename: Przemysław
authors.initials: P
authors.lastname: Starynowicz
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D006016:Glycolates / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions / Q000737:chemistry*; D015394:Molecular Structure; D063065:Organophosphonates / Q000737:chemistry*; D010710:Phosphates / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006016:Glycolates; D007477:Ions; D063065:Organophosphonates; D010710:Phosphates; C013193:phosphoglycolate; D011188:Potassium