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.

中文翻译：

---

基于反应性描述子预测邻苯三甲酚铜表面油化的可能性

摘要

考虑了预测润湿剂增加铜酞菁表面亲油性有效性的可能性。所提出的预测方法是基于计算酞菁铜和表面活性物质的某些反应性描述符（原子上的电荷，边界轨道的能量和局限性，分子静电势，绝对硬度（根据Pearson）和亲电性指数）用作润湿剂。已经表明，试剂在颜料表面上的分子相互作用和取向能可以认为是其有效性的标准。使用密度泛函理论通过量子化学模型验证了预测和计算的活性吸附中心的位置。