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Author: search.filters.author.Chakraborty, AmritaSubject: search.filters.subject.Ethanol

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    Matrix-isolation FTIR spectroscopic study and quantum chemical calculations of 1:1 adduct of CHCl3 and C2H5OH in N2 matrix
    (Elsevier, 2024-06) Chakraborty, Amrita; Chakraborty, Shamik
    [Image 1-Image 2] mixture is a common binary solvent used in industries, organic synthesis, lipid extraction, drug extraction, etc. The purpose of this study is to have a molecular level understanding of the interaction of Image 1 with Image 2. The experiments have been carried out in low temperature Image 3 matrix using Fourier Transform Infrared spectroscopy. Electronic structure calculations have been performed to identify the possible binding motifs between Image 1 and Image 2. Three minima have been obtained on the dimer potential energy surface stabilised by Image 4 and Image 5 hydrogen bond, and Image 6 halogen bond interactions. Formation of more than one complexes have been confirmed using the experimental and simulated IR spectra. Energy decomposition analysis and Natural bond orbital analysis have been performed to understand the nature of interaction and the driving force for complexation. This is one of the first reports where separate complexes have been identified between Image 1 and anti and gauche conformers of Image 2 in the low temperature matrix.
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    Ethanol monomer revisited: Thermal isomerisation between anti and gauche conformers in Ar and N2 matrix
    (Elsiever, 2020-09-01) Chakraborty, Shamik; Chakraborty, Amrita
    The anti-gauche conformational distribution of ethanol has been investigated using the and symmetric stretching infrared spectra in argon and nitrogen matrix. The dipole moment of the gauche conformer is higher compared to the anti conformer. The relative population of the anti and gauche conformer of ethanol depends on the rare gas mixture in the gas phase and also in the matrix after thermal cyclisation. In the gas phase, the anti conformer is more populated in nitrogen mixture whereas the gauche conformer is more populated in the argon mixture. After thermal cyclisation in the matrix, the anti conformer isomerise to the gauche conformer in nitrogen matrix and reverse happens in the argon matrix. Thermal cyclisation at 30 K in nitrogen matrix leads to the splitting of the gauche states that is probed by monitoring symmetric stretching frequency mode.