{"title":"Molecular association of N,N-dimethylacetamide in carbon tetrachloride as an inert medium and its water mixtures","authors":"Wei Guo, Songsong Li, Zhongyu Fu, Huixuan Zhang, Qingxin Meng, Shiling Jia","doi":"10.1016/j.molliq.2025.127353","DOIUrl":null,"url":null,"abstract":"<div><div>The molecular association in N,N-dimethylacetamide (DMAc or DMA) and DMAc/H<sub>2</sub>O mixtures was investigated using FT-IR spectroscopy. The density functional theory (DFT) calculations and spectral deconvolution identified the primary molecular association types among DMAc molecules, and the position of the characteristic peaks. Using two-dimensional infrared correlation analysis, the transition processes among several molecular association types were investigated as functions of temperature and concentration, the Trimer type of N,N-dimethylacetamide is the main association compared to the other associations (Free, Dimer and higher molecular aggregates (Agg)). In DMAc/H<sub>2</sub>O mixtures, we observed that water interacts with the carbonyl group through hydrogen bonding, and the evolution of dominant cluster structures in the system was examined as a function of DMAc concentration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127353"},"PeriodicalIF":5.3000,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225005203","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The molecular association in N,N-dimethylacetamide (DMAc or DMA) and DMAc/H2O mixtures was investigated using FT-IR spectroscopy. The density functional theory (DFT) calculations and spectral deconvolution identified the primary molecular association types among DMAc molecules, and the position of the characteristic peaks. Using two-dimensional infrared correlation analysis, the transition processes among several molecular association types were investigated as functions of temperature and concentration, the Trimer type of N,N-dimethylacetamide is the main association compared to the other associations (Free, Dimer and higher molecular aggregates (Agg)). In DMAc/H2O mixtures, we observed that water interacts with the carbonyl group through hydrogen bonding, and the evolution of dominant cluster structures in the system was examined as a function of DMAc concentration.
期刊介绍：
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
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Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.
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