Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3, CBS-APNO and G3) study

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. (C) 2012 Elsevier Ltd. All rights reserved.