Predicting the Possibility of Oleophilizing Surfaces of Copper Phthalocianin on the Basis of Reactivity Descriptors

Abstract

The possibility of predicting the effectiveness of wetting agents to increase the oleophilicity of surfaces of copper phthalocyanine is considered. The proposed way of predicting is based on calculating certain reactivity descriptors (charges on atoms, energy and localization of boundary orbitals, molecular electrostatic potential, absolute hardness (according to Pearson), and the index of electrophilicity) of phthalocyanine copper and surface-active substances intended for use as wetting agents. It is shown that the agents’ energies of interaction and orientation of their molecules on surfaces of the pigment can be considered criteria of their effectiveness. The localization of the predicted and calculated active sorption centers is verified via quantum-chemical modeling using the density functional theory.