Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is Gautam, Ramu, once mentioned the application of 139631-62-2, Name is Cyclopropanesulfonylchloride, molecular formula is C3H5ClO2S, molecular weight is 140.5886, MDL number is MFCD01631933, category is chlorides-buliding-blocks. Now introduce a scientific discovery about this category, Recommanded Product: 139631-62-2.
Theoretical and experimental study of choline chloride-carboxylic acid deep eutectic solvents and their hydrogen bonds
In the field of green chemistry, deep eutectic solvents (DES) have seen extensive use and research in last two decades. Two carboxylic acid-choline chloride DES were studied using experimental Fourier Transform Infrared Spectroscopy (FTIR) and computational Density Functional Theory (DFT). Geometry optimization, vibrational analysis, and assignment of vibrational frequencies were performed using two DFT methods: B3LYP and BLYP. The resemblance to the experimental FTIR vibrations with calculated vibrations established that both the methods can be used to simulate experimental DES. Vibrations that would be impossible to identify and characterize using experimental methods were identified using DFT simulations. Optimized structures as well as experimental spectra were analyzed to prove the existence of hydrogen bonds and to study their lengths and changes when DES are synthesized from components. Atoms in Molecules theory was applied to study hydrogen bonding in these DES. The chlorine ion in choline chloride was found to form a strong hydrogen bond with acetic acid and formic acid in their DES formed with choline chloride. The choline ion was also found to act as a hydrogen bond donor in forming a strong hydrogen bond with acetic acid and formic acid. (C) 2020 Elsevier B.V. All rights reserved.
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