Comparative kinetics of the 3-buten-1-ol and 1-butene reactions with OH radicals: a density functional theory/RRKM investigation

The Journal of Physical Chemistry. a
Silvina PeironeSilvia I Lane

Abstract

The compared kinetics of the reactions of unsaturated alcohols and alkenes with OH radicals is a topic of great interest from both the theoretical chemistry and the atmospheric chemistry points of view. The enhanced reactivity of an unsaturated alcohol, with respect to its alkene analogue, toward OH radicals has been previously demonstrated, at 298 K, by experimental and theoretical research. In this work, a new comparative investigation of such reactions is performed for 3-buten-1-ol and 1-butene. The model assumes that the overall kinetics is governed by the first OH addition steps of the mechanism. Calculations have been performed at the DFT level, employing the BHandHLYP functional and the cc-pVDZ and aug-cc-pVDZ basis sets, and the rate coefficients have been determined on the basis of the microcanonical variational transition state theory. The rate coefficients obtained for the OH reactions with 3-buten-1-ol (kOH(31BO)) and 1-butene (kOH(1B)) at 298.15 K are lower than the experimental rate coefficient available in the literature, showing deviations of 18% and 25%, respectively. Negative temperature dependence is verified for these rate coefficients. The kOH(31BO)/kOH(1B) ratios have also been investigated as a function o...Continue Reading

References

Jul 18, 2001·Journal of the American Chemical Society·J R Alvarez-IdaboyA Vivier-Bunge
Jul 13, 2006·The Journal of Physical Chemistry. a·Erin E GreenwaldStephen J Klippenstein
Apr 25, 2008·The Journal of Physical Chemistry. a·Pablo M ComettoGeorges Le Bras

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Citations

Mar 20, 2019·The Journal of Physical Chemistry. a·Xiaoyang LeiWenliang Wang
Jul 24, 2020·The Journal of Physical Chemistry. a·Nasim HassaniAfshan Mohajeri
Feb 25, 2020·The Journal of Physical Chemistry. a·Gladson de Souza MachadoGlauco F Bauerfeldt

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