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.

Figure optionsDownload as PowerPoint slideHighlights
► High-level computations.
► Enthalpies of formation at 298.15 K for >70 substituted furans.
► S, CP and H–Ho from 298.15 to 2000 K.