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    Formic acid catalyzed keto-enol tautomerizations for C2 and C3 enols: Implications in atmospheric and combustion chemistry

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    Manuscript HCOOH-assisted Monge Palacios R1.pdf
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    Type
    Article
    Authors
    Monge Palacios, Manuel
    Grajales Gonzalez, Edwing
    Sarathy, Mani cc
    KAUST Department
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Physical Science and Engineering (PSE) Division
    KAUST Grant Number
    OSR-2016-CRG5-3022
    Date
    2019-04-09
    Permanent link to this record
    http://hdl.handle.net/10754/652450
    
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    Abstract
    Enols are important species in atmospheric and combustion chemistry. However, their implications in these environments are not well established due to a lack of accurate rate constants and mechanisms to determine their fate. In this work, we investigate the formic acid catalyzed keto-enol tautomerizations converting vinyl alcohol, propen-2-ol and 1-propenol into acetaldehyde, acetone and propanal, respectively. High-level ab initio and multistructural torsional variational transition state theory calculations are performed with small-curvature tunneling corrections to obtain rate constants in the temperature range 200 K-3000 K. Tunneling is shown to be pronounced as a consequence of very narrow adiabatic potential energy curves, and indicates a need to revisit previous calculations. We show the implications of the studied reactions on the fate of enols under combustion relevant conditions by detailed kinetic modeling simulations. The yield of vinyl alcohol predicted by our calculated rate constants may be useful to lessen the underestimation of organic acids concentrations in current atmospheric models.
    Citation
    Monge-Palacios M, Grajales-González E, Sarathy SM (2019) Formic acid catalyzed keto-enol tautomerizations for C2 and C3 enols: Implications in atmospheric and combustion chemistry. International Journal of Quantum Chemistry: e25954. Available: http://dx.doi.org/10.1002/qua.25954.
    Sponsors
    We acknowledge funding from King Abdullah University of Science and Technology (KAUST), Office of Sponsored Research (OSR), Award No. OSR-2016-CRG5-3022 and the resources of the Supercomputing Laboratory at KAUST. We are grateful to Maria Cecilia Alvarado Bernaldez for her assistance in designing and elaborating the TOC graphic.
    Publisher
    Wiley
    Journal
    International Journal of Quantum Chemistry
    DOI
    10.1002/qua.25954
    Additional Links
    https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25954
    ae974a485f413a2113503eed53cd6c53
    10.1002/qua.25954
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Clean Combustion Research Center

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