Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms
- 13 October 2021
- journal article
- research article
- Published by Taylor & Francis Ltd in Molecular Physics
- Vol. 120 (3)
- https://doi.org/10.1080/00268976.2021.1989069
Abstract
An direct kinetics study of the (CH2OH)2 + O(3P) and (CH2OH)2 + H reactions was performed over the temperature range of 300–1500 K. The geometries of all stationary points were optimised at the M06-2X/cc-pVQZ level of theory. The electronic energies were refined by CCSD(T)/CBS and QCISD(T)/cc-pVTZ methods. The rate coefficients were calculated using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results showed that the channels of hydrogen abstraction from the CH2 group were most kinetically favourable at the temperature less than 1300 K and have positive temperature dependence. The OH-transfer channels were ignorable. GRAPHICAL ABSTRACTFunding Information
- National Natural Science Foundation of China (51876141, 52176122)
This publication has 50 references indexed in Scilit:
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructuresJournal of Chemical Theory and Computation, 2011
- Fuel Additive Effects on Soot across a Suite of Laboratory Devices, Part 1: EthanolCombustion Science and Technology, 2009
- Energetics of C−F, C−Cl, C−Br, and C−I Bonds in 2-Haloethanols. Enthalpies of Formation of XCH2CH2OH (X = F, Cl, Br, I) Compounds and of the 2-Hydroxyethyl RadicalThe Journal of Physical Chemistry A, 2007
- Recent advances on the production and utilization trends of bio-fuels: A global perspectiveEnergy Conversion and Management, 2006
- Ethylene Glycol Ions Dissociate by Tunneling through an H-Atom Transfer Barrier: A DFT and TPEPICO StudyThe Journal of Physical Chemistry A, 2002
- How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?The Journal of Chemical Physics, 1996
- Gas phase tropospheric chemistry of organic compoundsPublished by Royal Society of Chemistry (RSC) ,1995
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Evaluated Kinetic Data for Combustion ModellingJournal of Physical and Chemical Reference Data, 1992
- A Correlation of Reaction RatesJournal of the American Chemical Society, 1955