Theoretical investigation of the interaction mechanism of trialkylamine derivatives with the copper phthalocyanine surface

The paper presents a theoretical study of the sorption mechanisms of tripropylamine, triisopropylamine, trihydroxypropylamines, and tetrapropylammonium chloride on the surface of copper phthalocyanine containing a metal atom, using density functional theory. The critical points of QTAIM, IRI, and charge distributions in sorbate-sorbent complexes were analyzed to investigate the interaction mechanism between the sorbate molecule and the surface. It was found that trialkylamines exhibit a higher binding energy with the surface than trialkylaminoalcohols due to their lower interaction energy with the solvent. In all cases, the binding of sorbate molecules to the surface is primarily driven by electrostatic and dispersion interactions; however, the presence of bonds with orbital overlap significantly enhances the stability of the complexes. The complex with the quaternary ammonium salt is the most stable due to a combination of electrostatic and orbital interactions. In the complex with a quaternary ammonium cation, significant polarization of the surface toward the crystal interior is observed, which may increase the interaction energy between molecules in the surface layers and reduce the solubility of modified particles in polar solvents. In all complexes with orbital overlap, the 3 2 z d -orbitals of the copper atom contribute from the surface side.