High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride
The Journal of Physical Chemistry A2007Vol. 111(51), pp. 13623–13628
Citations Over TimeTop 21% of 2007 papers
Abstract
Applying a modified "high accuracy extrapolated ab initio thermochemistry" (HEAT) scheme, the standard heat of formation of vinyl chloride at 0 K is computed to be 29.79 +/- 1 kJ/mol and at 298.15 K to be 20.9 +/- 2 kJ/mol, thus resolving earlier discrepancies among the available experimental values, which span a range from 21 up to 38 kJ/mol. The enthalpies of the reactions C2H4 + Cl2 --> CH2CHCl + HCl and C2H2 + HCl --> CH2CHCl at 298.15 K are determined to be -123.0 and -113.9 +/- 2 kJ/mol, respectively.
Related Papers
- → High-Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals(2012)13 cited
- → The effect of stoichiometry on ab initio-based thermochemistry predictions(2005)4 cited
- → Ab Initio Thermochemistry of Some Halogenated Cyclopropanes(2002)5 cited
- → Ab initio vs Molecular Mechanics Thermochemistry: Homocubanes.(2004)
- → Thermochemistry(2021)