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Title:High Level ab Initio Enthalpies of Formation of 2,5-Dimethylfuran, 2-Methylfuran, and Furan
Authors:David Feller and John M. Simmie, 2012
Abstract: A high-level ab initio thermochemical technique, known as the Feller–Petersen–Dixon method, is used to calculate the total atomization energies and hence the enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan itself as a means of rationalizing significant discrepancies in the literature. In order to avoid extremely large standard coupled cluster theory calculations, the explicitly correlated CCSD(T)-F12b variation was used with basis sets up to cc-pVQZ-F12. After extrapolating to the complete basis set limit and applying corrections for core/valence, scalar relativistic, and higher order effects, the final ΔfH° (298.15 K) values, with the available experimental values in parentheses are furan −34.8 ± 3 (−34.7 ± 0.8), 2-methylfuran −80.3 ± 5 (−76.4 ± 1.2), and 2,5-dimethylfuran −124.6 ± 6 (−128.1 ± 1.1) kJ mol–1. The theoretical results exhibit a compelling internal consistency.
ICHEC Project:Computational Quantum Chemistry and Kinetics of the Interaction of OH and HO2 Radicals with Biofuels
Publication:The Journal of Physical Chemistry A (2012) 116(47) 11768-11775
URL: http://pubs.acs.org/doi/abs/10.1021/jp3095984
Status: Published

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