DFT investigation on thermochemical analyses of conversion of xylose to linear alkanes in aqueous phase.Xylose is an integral part of hemicellulose fraction of lignocellulosic biomass.  In this study, conversion of xylose to four linear alkanes has been discussed by five different schemes including their thermochemistry under the framework of density functional theory.  Thermochemical parameters (ΔG, ΔH and Keq) are obtained at a wide range of temperature, i.e. 298-698 K. Single point energy change (ΔE) of all the conversion steps has also been calculated at M05-2X/6-311++g(3df,2p) level of theory in the aqueous phase. 
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