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Publication

Title:Substituent Effects in the Thermochemistry of Furans: A Theoretical (CBS-QB3, CBS-APNO and G3) Study
Authors:John. M. Simmie, Kieran P. Somers, Wayne K. Metcalfe, Henry J. Curran, 2013
Abstract: The enthalpies of formation, entropies, specific heats at constant pressure and enthalpy functions for over seventy substituted/derivatised furans have been computed using high-level composite model chemistries. One objective was to resolve some existing discrepancies in the experimental chemical literature, another was to provide a comprehensive database of species properties. Some of these compounds have been recently proposed as key species in projected bio-refineries where they are expected to serve as valuable intermediates in the production of platform chemicals and bio-fuels.
ICHEC Project:Computational Quantum Chemistry and Kinetics of the Interaction of OH and HO2 Radicals with Biofuels
Publication:The Journal of Chemical Thermodynamics (2013) 58 117-128
URL: http://www.sciencedirect.com/science/article/pii/S0021961412004107
Keywords: Enthalpies of formation; Entropies; Specific heats at constant pressure; High-level model chemistries; Biofuels; Biomass conversion
Status: Published

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