Charge-density distribution in potassium dihydrogen phosphoglycolate - A comparison of phosphate and phosphonate groups

摘要

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.