Thermochemistry of the hypobromous and hypochlorous acids, HOBr and HOCl

The Journal of Physical Chemistry. a
Pablo A Denis

Abstract

The enthalpies of formation of HOBr and HOCl have been estimated by employing coupled cluster theory in conjunction with the correlation consistent basis sets and corrections for core-valence, relativistic, and anharmonic effects. We have employed three different reactions to estimate the DeltaH(o)(f,298)(HOBr), namely, the atomization reaction and two homodesmic reactions. Our best estimation is DeltaH(o)(f,298) (HOBr) = -15.3 +/- 0.6 kcal/mol and is very likely to lie toward the more negative values. The present value is 1.4 kcal/mol lower than the widely used experimental determination of Ruscic and Berkowitz (J. Chem. Phys. 1994, 101, 7795), DeltaH(o)(f,298)(HOBr) > -13.93 +/- 0.42 kcal/mol. However, it is closer to the more recent measurement of Lock et al. (J. Phys. Chem. 1996, 100, 7972), DeltaH(o)(f,298)(HOBr) = -14.8 +/- 1 kcal/mol. In the case of HOCl we have determined DeltaH(o)(f,298)(HOCl) = -18.1 +/- 0.3 kcal/mol, just in the middle of the two experimental values proposed, -17.8 +/- 0.5 kcal/mol (JANAF), obtained from equilibrium constant measurements, and -18.36 +/- 0.03 kcal/mol (Joens, J. A. J. Phys. Chem. A 2001, 105, 11041), determined from the measurements of the Cl-OH bond energy. If our conclusions are cor...Continue Reading

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Feb 25, 2003·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Wim Klopper, Jozef Noga
Jul 21, 2004·The Journal of Chemical Physics·Cristina Maria P SantosWagner B De Almeida
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Citations

Mar 15, 2015·The Journal of Physical Chemistry. a·Dudley E ShallcrossCarl J Percival
Jun 8, 2007·The Journal of Chemical Physics·Fernando R Ornellas
Jan 3, 2015·Physical Chemistry Chemical Physics : PCCP·Daniela Trogolo, J Samuel Arey
May 18, 2007·Journal of Computational Chemistry·N R JenaP C Mishra
Jun 20, 2012·Chemistry, an Asian Journal·Kazumitsu Kawakami, Akihiko Tsuda
Oct 12, 2010·Bioorganic & Medicinal Chemistry Letters·Luísa C CarvalhoM Manuel B Marques
Jan 19, 2007·The Journal of Physical Chemistry. a·Yuri Alexandre Aoto, Fernando R Ornellas
Jan 2, 2018·The Journal of Physical Chemistry. a·Camille FortinFlorent Louis

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