High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals. Academic Article

abstract

• Enthalpies of formation at both 0 and 298 K were calculated according to the HEAT (High-accuracy Extrapolated Ab initio Thermochemistry) protocol for the title molecules, all of which play important roles in combustion chemistry. At the HEAT345-(Q) level of theory, recommended enthalpies of formation at 0 K are 301.5 1.3, 180.3 1.8, and 23.4 1.5 kJ mol(-1) for vinyl, allyl, and vinoxy, respectively. At 298 K, the corresponding values are 297.3, 168.6, and 16.1 kJ mol(-1), with the same uncertainties. The calculated values for the three radicals are in excellent agreement with the corresponding experimental values, but the uncertainties associated with the HEAT values for vinoxy are considerably smaller than those based on experimental studies.

authors

• Tabor, Daniel

published proceedings

• J Phys Chem A

author list (cited authors)

• Tabor, D. P., Harding, M. E., Ichino, T., & Stanton, J. F.

citation count

• 11

complete list of authors

• Tabor, Daniel P||Harding, Michael E||Ichino, Takatoshi||Stanton, John F

publication date

• July 2012

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)
• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry

PubMed Central ID

• 22784201

Digital Object Identifier (DOI)

• 10.1021/jp302527n

start page

• 7668

end page

• 7676

volume

• 116

issue

• 29

URL

• http://dx.doi.org/10.1021/jp302527n