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Quantum chemical calculations on dissolution of dimethylformamide in ethaline
Payam Kalhor1, Ommolbanin Yarivand2, Kumars Seifpanahi-Shabani3
1MOE Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing, 100084, China; Department of Chemistry, College of Basic Sciences, Yadegar-e-Imam Khomeini (RAH), Shahre Rey Branch, Islamic Azad University, Tehran, Iran.
Abstract:
Deep-eutectic solvents (DESs) gained attention of researchers as green solvents. Making binary mixtures of DESs with appropriate cosolvents is a strategy to obtain more favorable mixtures. Here, structural features and hydrogen bonding (H-bonding) properties of binary mixtures containing ethaline (ETH) DES, (choline chloride (ChCl):2 ethylene glycol (EG)) with N,N-dimethylformamide (DMF) are reported. Such investigations are carried out by density functional theory (DFT) calculations. The results show that in ETH-DMF mixtures, DMF molecules can hardly overcome the strong Columbic interaction and doubly ionic H-bonds between the ions Ch+ and Cl- or the ionic H-bonds between Ch+ and EG. Upon EG addition to ChCl to obtain ETH or DMF addition to ETH, the Cl- … Ch+ connectivity decreases, implying charge delocalization from Cl- to other components rather than Ch+. This is supported by the blue shift of Ch+ hydroxyl observed in the calculated infrared spectra.
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