Abstract
The kinetics of hydrogen abstraction by five radicals (H, CH3, O((3)P), OH, and HO2) from a biodiesel surrogate, methyl propanoate (MP), is theoretically investigated. We employ high-level ab initio quantum chemistry methods, coupled-cluster singles and doubles with perturbative triples correction (CCSD(T)) and multi-reference singles and doubles configuration interaction (MRSDCI) with the Davidson-Silver (DS) correction, and obtain chemically accurate reaction energetics. Overall, MRSDCI + DS predicts comparable energetics to CCSD(T) for MP + H/CH3/O/OH. The rate constants are computed using transition state theory (TST-Rice-Ramsperger-Kassel-Marcus theory) in conjunction with the separable-hindered-rotor approximation, variable reaction coordinate TST, and the multi-structure all-structure (MS-AS) approach. A simplified method, semi-multi-structure, is also employed for MP + OH/HO2, and the rate coefficients with this less expensive method are in good agreement with the results obtained with the MS-AS method. The fitted modified Arrhenius expressions are provided over a temperature range of 250 to 2000 K. The predicted rate coefficients for MP + OH agree remarkably well with experimental data over a wide temperature range. Br...Continue Reading
References
Apr 16, 2003·Accounts of Chemical Research·Stephen J Blanksby, G Barney Ellison
Jun 17, 2008·The Journal of Chemical Physics·Tsz S ChweeEmily A Carter
Jun 6, 2009·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Feb 23, 2010·The Journal of Chemical Physics·Tsz S Chwee, Emily A Carter
May 7, 2010·Angewandte Chemie·Katharina Kohse-HöinghausPhillip R Westmoreland
Mar 17, 2011·Physical Chemistry Chemical Physics : PCCP·Bin YangKatharina Kohse-Höinghaus
May 13, 2011·Physical Chemistry Chemical Physics : PCCP·Jingjing ZhengDonald G Truhlar
Jul 30, 2011·The Journal of Physical Chemistry. a·Vibeke F AndersenMatthew S Johnson
Feb 24, 2012·Physical Chemistry Chemical Physics : PCCP·David B Krisiloff, Emily A Carter
Jul 27, 2012·The Journal of Physical Chemistry. a·Ting TanEmily A Carter
Dec 1, 2012·The Journal of Physical Chemistry. a·King-Yiu LamRonald K Hanson
Nov 2, 2013·The Journal of Physical Chemistry. a·Jorge MendesHenry J Curran
Jan 21, 2014·The Journal of Chemical Physics·David B KrisiloffEmily A Carter
Jun 1, 2014·The Journal of Physical Chemistry. a·Jorge MendesHenry J Curran
May 15, 2015·The Journal of Physical Chemistry. a·Ting TanEmily A Carter
Sep 29, 2015·The Journal of Physical Chemistry. B·Ting TanEmily A Carter
Oct 6, 2015·The Journal of Physical Chemistry. a·Ting TanEmily A Carter
Nov 5, 2015·Physical Chemistry Chemical Physics : PCCP·Ting TanEmily A Carter
Sep 14, 2010·Journal of Chemical Theory and Computation·I M AlecuDonald G Truhlar
Nov 11, 2008·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar
Nov 27, 1997·The Journal of Physical Chemistry. a·S Le CalvéA Mellouki
Citations
Jun 13, 2018·Physical Chemistry Chemical Physics : PCCP·Hongbo NingAamir Farooq
Oct 13, 2018·Physical Chemistry Chemical Physics : PCCP·Junjun WuWei Ren
Feb 15, 2020·Physical Chemistry Chemical Physics : PCCP·Martina BaroncelliHeinz Pitsch
Sep 14, 2019·Physical Chemistry Chemical Physics : PCCP·Yanlei ShangSheng-Nian Luo
Jun 5, 2021·The Journal of Physical Chemistry. a·Wenrui LiSheng-Nian Luo
Aug 5, 2017·The Journal of Physical Chemistry. a·Junjun WuWei Ren
Nov 12, 2020·The Journal of Physical Chemistry. a·Aric C RoussoNils Hansen
Mar 22, 2019·The Journal of Physical Chemistry. a·Yawei Chi, Xiaoqing You