Quantum-Chemical Modeling of the Interactions
of IIA Group Metal Cations with Humic Acids
T. A. Yarkovaa,* and A. M. Gyul’malievb,**
a Plekhanov Russian University of Economics,
Moscow, 117997 Russia
b Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences,
Moscow, 119071 Russia
Correspondence to: *e-mail:tat772003@list.ru
Correspondence to: **e-mail: gyulmaliev@ips.ac.ru
Received 25 April, 2020
Abstract—The thermodynamic characteristics of the reactions of the potassium salts of humic acids with IIA group metal cations were calculated using the PM6 quantum-chemical method. It was found that the interaction of the phenolate anions of humic acids with barium, beryllium, and calcium cations from their chloride solutions is thermodynamically allowed. Recommendations were given for the use of potassium humates as ion-exchange agents in order to reduce water hardness.
Keywords: humic acids, water hardness, IIA group metal cations, quantum-chemical calculation
DOI: 10.3103/S0361521921010109