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.