Abstract

Hydration in aqueous solutions of dimethylacetamide was studied by IR spectroscopy and quantum chemistry; the concentration and structural zones were determined. An analysis of the concentration dependences of IR absorption of these solutions at different frequencies showed that heteroassociates with stoichiometric ratios of components of 2 : 1, 1 : 1, 1 : 2, and 1 : 4 formed in them in sequence. The composition, structure, formation energy, and relative stability of the heteroassociates were determined from the results of DFT calculations for 19 hydrates. The stability of dimethylacetamide hydrates was shown to increase with the relative content of water molecules in them.

中文翻译：

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二甲基乙酰胺水溶液中形成的水​​合物的组成和结构

摘要

通过红外光谱和量子化学研究了二甲基乙酰胺在水溶液中的水合作用。确定浓度和结构区。对这些溶液在不同频率下的红外吸收浓度依赖性的分析表明，杂化缔合物的化学计量比为2：1、1：1、1、2：2和1：4依次形成。根据19种水合物的DFT计算结果确定了杂缔合物的组成，结构，形成能和相对稳定性。结果表明，二甲基乙酰胺水合物的稳定性随其中水分子相对含量的增加而增加。