Abstract

The development of new materials with sorption properties is of interest, because sorbents are used in various fields of science and technology and in everyday life. Amorphous silica is chosen for the study of the properties of modified sorbents. Since a strict description of the interactions of silica surfaces with grafted structures is problematic, a model calculation of the protonation energies of a structure with the grafted N-(propyl)ethylenediaminetriacetic acid is used. A model experiment based on semiempirical quantum-chemical calculations indicates that the protonation of silica modified by molecules with weakly basic nitrogen is accompanied by the formation of surface complexes with different structures, including those with hydrogen bonds.

中文翻译：

---

N-(丙基)乙二胺三乙酸与二氧化硅表面配合物模型的质子化机制分析

摘要

具有吸附特性的新材料的开发是令人感兴趣的，因为吸附剂用于科学和技术的各个领域和日常生活中。选择无定形二氧化硅来研究改性吸附剂的特性。由于对二氧化硅表面与接枝结构的相互作用的严格描述是有问题的，因此使用具有接枝N- (丙基)乙二胺三乙酸的结构的质子化能的模型计算。基于半经验量子化学计算的模型实验表明，由弱碱性氮分子修饰的二氧化硅质子化伴随着形成具有不同结构的表面复合物，包括具有氢键的复合物。