Abstract
Abstract FTIR spectroscopic study is performed on pure m-xylene (MXY), ethanol (ETH) and their binary solutions at various mole fractions (0.8 MXY + 0.2 ETH, 0.6 + 0.4, 0.4 + 0.6, 0.2 + 0.8) and density functional theory (DFT) calculations are performed for MXY (monomer and dimer), ETH (monomer, dimer, trimer, open and closed tetramer, pentamer) and various MXY:ETH complex structures. It was found that MXY is a mixture of monomer and dimer, pure ETH exists as trimer, open and closed tetramers and pentamer structures. 1:3, two 1:4 (scheme 1 and 2) and two 1:5 (scheme 1 and 2) structures exist in MXY - ETH solutions of which 1:5 complex is the most stable structure. The NBO analysis has revealed the existence of both conventional and non-conventional hydrogen bonds in MXY:ETH complex structures.
Published Version
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