High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

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• 作者：Michael E. Harding ; Jü ; rgen Gauss ; Klaus Pflü ; ger ; Hans-Joachim Werner
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：December 27, 2007
• 年：2007
• 卷：111
• 期：51
• 页码：13623 - 13628
• 全文大小：53K
• 年卷期：v.111,no.51(December 27, 2007)
• ISSN：1520-5215

文摘

Applying a modified "high accuracy extrapolated ab initio thermochemistry" (HEAT) scheme, the standardheat 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 rangefrom 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.