Abstract—

The interaction energies of fragments of aluminoborophosphate chains with water molecules and nitrogen-containing compounds are calculated using a density functional theory (DFT). The conformational changes of monomer units of aluminophosphate and molecular complexes during the formation of hydrogen bonds are analyzed. The complexation of aluminoborophosphate with various nitrogen-containing compounds, which leads to the displacement of water from the chain surface, is considered, and the thermal effects of complex formation are calculated. The moisture absorption of mixtures of oligomeric aluminoborophosphate with amines was measured upon various ratios of components.

中文翻译：

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分子内相互作用的能量和金属磷酸盐与水分子和含氮化合物的复合物的结构

摘要-

使用密度泛函理论（DFT）计算铝硼磷酸盐链片段与水分子和含氮化合物的相互作用能。分析了氢键形成过程中磷酸铝单体单元和分子配合物的构象变化。考虑到铝硼磷酸盐与各种含氮化合物的络合会导致水从链表面置换，并计算了络合物形成的热效应。低聚铝硼磷酸盐与胺的混合物的吸湿率是根据各种比例的组分测量的。