Molecular structures of 1-hydroxyethane-1,1-diphosphonic acid for removing calcium sulfate scale under different pH conditions.

ABSTRACT: As an important descaling agent, 1-hydroxyethane-1,1-diphosphonic acid (HEDP) is capable of dissolving calcium sulfate scale when the pH of HEDP solution is adjusted from acidic to weakly alkaline. The molecular structures of Ca-HEDP complexes were determined to understand the impact of pH on the dissolution of calcium sulfate scale. The structures of the complexes revealed that the two phosphonic acid groups and the hydroxyl group of HEDP each provide one O atom to coordinate with the Ca ion to form a stable three-coordinate configuration under alkaline conditions. The electronic structures were investigated by interaction region indicator analysis, atoms in molecules analysis, electron localization function and natural population analysis. The deprotonation of the phosphonic acid group e

SUBMITTER: Zhao X 

PROVIDER: S-EPMC10288176 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature