Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

Tan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A.

doi:10.1039/c5cp07282d

Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

Journal Article · Fri Jan 01 04:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c5cp07282d· OSTI ID:1369803

Tan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

DOE Contract Number:: SC0001198

OSTI ID:: 1369803

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 6 Vol. 18; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (54)

Shared-memory parallelization of a local correlation multi-reference CI program Dieterich, Johannes M.; Krisiloff, David B.; Gaenko, Alexander Computer Physics Communications, Vol. 185, Issue 12 https://doi.org/10.1016/j.cpc.2014.08.016	journal	December 2014
Kinetic Studies of OH Reactions with a Series of Methyl Esters Le Calvé,, S.; Le Bras, G.; Mellouki, A. The Journal of Physical Chemistry A, Vol. 101, Issue 48 https://doi.org/10.1021/jp972369p	journal	November 1997
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation Zheng, Jingjing; Yu, Tao; Papajak, Ewa Physical Chemistry Chemical Physics, Vol. 13, Issue 23 https://doi.org/10.1039/c0cp02644a	journal	January 2011
Tunnelling Corrections for Unsymmetrical Eckart Potential Energy Barriers Johnston, Harold S.; Heicklen, Julian The Journal of Physical Chemistry, Vol. 66, Issue 3 https://doi.org/10.1021/j100809a040	journal	March 1962
Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization Dieterich, Johannes M.; Carter, Emily A. Computational and Theoretical Chemistry, Vol. 1051 https://doi.org/10.1016/j.comptc.2014.10.030	journal	January 2015
Rate constants for reactions of hydroxyl radicals with ester vapours at 292 K Campbell, Ian M.; Parkinson, Paul E. Chemical Physics Letters, Vol. 53, Issue 2 https://doi.org/10.1016/0009-2614(78)85422-0	journal	January 1978
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals Tan, Ting; Pavone, Michele; Krisiloff, David B. The Journal of Physical Chemistry A, Vol. 116, Issue 33 https://doi.org/10.1021/jp304811z	journal	August 2012
Unimolecular Dissociations and Free Radical Recombination Reactions Marcus, R. A. The Journal of Chemical Physics, Vol. 20, Issue 3 https://doi.org/10.1063/1.1700424	journal	March 1952
Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations Siegbahn, Per E. M. The Journal of Chemical Physics, Vol. 72, Issue 3 https://doi.org/10.1063/1.439365	journal	February 1980
Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals Tan, Ting; Yang, Xueliang; Krauter, Caroline M. The Journal of Physical Chemistry A, Vol. 119, Issue 24 https://doi.org/10.1021/acs.jpca.5b03506	journal	May 2015
Local correlation in the virtual space in multireference singles and doubles configuration interaction Walter, Derek; Venkatnathan, Arun; Carter, Emily A. The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1565314	journal	May 2003
Atmospheric Chemistry of Two Biodiesel Model Compounds: Methyl Propionate and Ethyl Acetate Andersen, Vibeke F.; Berhanu, Tesfaye A.; Nilsson, Elna J. K. The Journal of Physical Chemistry A, Vol. 115, Issue 32 https://doi.org/10.1021/jp204819d	journal	August 2011
Biofuel Combustion Chemistry: From Ethanol to Biodiesel Kohse-Höinghaus, Katharina; Oßwald, Patrick; Cool, Terrill A. Angewandte Chemie International Edition, Vol. 49, Issue 21 https://doi.org/10.1002/anie.200905335	journal	May 2010
A new version of the multireference averaged coupled-pair functional (MR-ACPF-2) Gdanitz, Robert J. International Journal of Quantum Chemistry, Vol. 85, Issue 4-5 https://doi.org/10.1002/qua.10019	journal	January 2001
Extended benchmark studies of coupled cluster theory through triple excitations Feller, David; Dixon, David A. The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1388045	journal	August 2001
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions Zhao, Yan; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 4, Issue 11 https://doi.org/10.1021/ct800246v	journal	October 2008
Theoretical and Kinetic Study of the Hydrogen Atom Abstraction Reactions of Esters with HȮ ₂ Radicals Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 117, Issue 51 https://doi.org/10.1021/jp409133x	journal	December 2013
Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels Westbrook, C. K.; Naik, C. V.; Herbinet, O. Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.10.020	journal	April 2011
A comparative study of the chemical kinetics of methyl and ethyl propanoate Farooq, A.; Davidson, D. F.; Hanson, R. K. Fuel, Vol. 134 https://doi.org/10.1016/j.fuel.2014.05.035	journal	October 2014
Ab Initio Reaction Kinetics of CH ₃ OĊ(═O) and ĊH ₂ OC(═O)H Radicals Tan, Ting; Yang, Xueliang; Ju, Yiguang The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b07959	journal	October 2015
MOLCAS 7: The Next Generation Aquilante, Francesco; De Vico, Luca; FerrÃ©, Nicolas Journal of Computational Chemistry, Vol. 31, Issue 1 https://doi.org/10.1002/jcc.21318	journal	January 2010
Theoretical Study of the Rate Constants for the Hydrogen Atom Abstraction Reactions of Esters with ^• OH Radicals Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 118, Issue 27 https://doi.org/10.1021/jp5029596	journal	June 2014
Oxidation of small alkyl esters in flames Wang, Yang L.; Lee, Dong J.; Westbrook, Charles K. Combustion and Flame, Vol. 161, Issue 3 https://doi.org/10.1016/j.combustflame.2013.09.013	journal	March 2014
Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization Lee, Timothy J.; Rice, Julia E.; Scuseria, Gustavo E. Theoretica Chimica Acta, Vol. 75, Issue 2 https://doi.org/10.1007/BF00527711	journal	January 1989
Ab Initio Unimolecular Reaction Kinetics of CH ₂ C(═O)OCH ₃ and CH ₃ C(═O)OCH ₂ Radicals Tan, Ting; Yang, Xueliang; Ju, Yiguang The Journal of Physical Chemistry A, Vol. 119, Issue 42 https://doi.org/10.1021/acs.jpca.5b08331	journal	October 2015
The gas phase reactions of hydroxyl radicals with a series of esters over the temperature range 240-440 K Wallington, Timothy J.; Dagaut, Philippe; Liu, Renzhang International Journal of Chemical Kinetics, Vol. 20, Issue 2 https://doi.org/10.1002/kin.550200210	journal	February 1988
Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals Tan, Ting; Yang, Xueliang; Ju, Yiguang Physical Chemistry Chemical Physics, Vol. 17, Issue 46 https://doi.org/10.1039/C5CP06004D	journal	January 2015
Studies in Homogeneous Gas Reactions. I Kassel, L. S. The Journal of Physical Chemistry, Vol. 32, Issue 2 https://doi.org/10.1021/j150284a007	journal	February 1928
The 1-D hindered rotor approximation Pfaendtner, Jim; Yu, Xinrui; Broadbelt, Linda J. Theoretical Chemistry Accounts, Vol. 118, Issue 5-6 https://doi.org/10.1007/s00214-007-0376-5	journal	July 2007
Rapeseed oil methyl ester oxidation over extended ranges of pressure, temperature, and equivalence ratio: Experimental and modeling kinetic study Dagaut, Philippe; Gaı¨l, Sandro; Sahasrabudhe, Mayuresh Proceedings of the Combustion Institute, Vol. 31, Issue 2 https://doi.org/10.1016/j.proci.2006.07.142	journal	January 2007
Approximately size extensive local multireference singles and doubles configuration interaction Krisiloff, David B.; Carter, Emily A. Physical Chemistry Chemical Physics, Vol. 14, Issue 21 https://doi.org/10.1039/c2cp23757a	journal	January 2012
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) Gdanitz, Robert J.; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 143, Issue 5 https://doi.org/10.1016/0009-2614(88)87388-3	journal	January 1988
The Chemical Composition of Bitumen in Pyrolyzed Green River Oil Shale: Characterization by ¹³ C NMR Spectroscopy Feng, Yesu; Le Doan, Tuong Van; Pomerantz, Andrew E. Energy & Fuels, Vol. 27, Issue 12 https://doi.org/10.1021/ef4016685	journal	November 2013
Combustion of fat and vegetable oil derived fuels in diesel engines Graboski, Michael S.; McCormick, Robert L. Progress in Energy and Combustion Science, Vol. 24, Issue 2 https://doi.org/10.1016/S0360-1285(97)00034-8	journal	January 1998
Gaussian-3 (G3) theory for molecules containing first and second-row atoms Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 109, Issue 18 https://doi.org/10.1063/1.477422	journal	November 1998
Transition-state optimizations by trust-region image minimization Helgaker, Trygve Chemical Physics Letters, Vol. 182, Issue 5 https://doi.org/10.1016/0009-2614(91)90115-P	journal	August 1991
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/S0009-2614(89)87395-6	journal	May 1989
Linear scaling multireference singles and doubles configuration interaction Chwee, Tsz S.; Szilva, Andrew B.; Lindh, Roland The Journal of Chemical Physics, Vol. 128, Issue 22 https://doi.org/10.1063/1.2937443	journal	June 2008
Structure-reactivity trends of C1–C4 alkanoic acid methyl esters Akih-Kumgeh, Benjamin; Bergthorson, Jeffrey M. Combustion and Flame, Vol. 158, Issue 6 https://doi.org/10.1016/j.combustflame.2010.10.021	journal	June 2011
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Cholesky decomposition within local multireference singles and doubles configuration interaction Chwee, Tsz S.; Carter, Emily A. The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3315419	journal	February 2010
An experimental and modeling study of methyl propanoate pyrolysis at low pressure Zhao, Long; Xie, Mingfeng; Ye, Lili Combustion and Flame, Vol. 160, Issue 10 https://doi.org/10.1016/j.combustflame.2013.04.022	journal	October 2013
Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional Krisiloff, David B.; Oyeyemi, Victor B.; Libisch, Florian The Journal of Chemical Physics, Vol. 140, Issue 2 https://doi.org/10.1063/1.4861035	journal	January 2014
Production of hydrocarbons by pyrolysis of methyl esters from rapeseed oil Billaud, F.; Dominguez, V.; Broutin, P. Journal of the American Oil Chemists' Society, Vol. 72, Issue 10 https://doi.org/10.1007/BF02540981	journal	October 1995
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Atmospheric Oxidation Mechanism of Methyl Propionate Cavalli, F.; Barnes, I.; Becker, K. H. The Journal of Physical Chemistry A, Vol. 104, Issue 48 https://doi.org/10.1021/jp001702d	journal	December 2000
High-Temperature Measurements of the Reactions of OH with Small Methyl Esters: Methyl Formate, Methyl Acetate, Methyl Propanoate, and Methyl Butanoate Lam, King-Yiu; Davidson, David F.; Hanson, Ronald K. The Journal of Physical Chemistry A, Vol. 116, Issue 50 https://doi.org/10.1021/jp310256j	journal	December 2012
The Effect of Carbon–Carbon Double Bonds on the Combustion Chemistry of Small Fatty Acid Esters Yang, Bin; Westbrook, Charles K.; Cool, Terrill A. Zeitschrift für Physikalische Chemie, Vol. 225, Issue 11-12 https://doi.org/10.1524/zpch.2011.0167	journal	December 2011
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries Alecu, I. M.; Zheng, Jingjing; Zhao, Yan Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100326h	journal	August 2010
Theories of Unimolecular gas Reactions at low Pressures Rice, Oscar Knefler; Ramsperger, Herman C. Journal of the American Chemical Society, Vol. 49, Issue 7 https://doi.org/10.1021/ja01406a001	journal	July 1927
Bond Dissociation Energies of Organic Molecules Blanksby, Stephen J.; Ellison, G. Barney Accounts of Chemical Research, Vol. 36, Issue 4 https://doi.org/10.1021/ar020230d	journal	April 2003
A comparative study of the chemical kinetic characteristics of small methyl esters in diffusion flame extinction Diévart, Pascal; Won, Sang Hee; Gong, Jing Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.180	journal	January 2013
Fuel-specific influences on the composition of reaction intermediates in premixed flames of three C5H10O2 ester isomers Yang, Bin; Westbrook, Charles K.; Cool, Terrill A. Physical Chemistry Chemical Physics, Vol. 13, Issue 15 https://doi.org/10.1039/c0cp02065f	journal	January 2011
Size consistency in the dilute helium gas electronic structure Davidson, Ernest R.; Silver, Donald W. Chemical Physics Letters, Vol. 52, Issue 3 https://doi.org/10.1016/0009-2614(77)80475-2	journal	December 1977

Similar Records

Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals

Journal Article · Wed Dec 31 23:00:00 EST 2014 · Physical Chemistry Chemical Physics. PCCP (Print) · OSTI ID:1369804

Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals

Journal Article · Thu May 14 00:00:00 EDT 2015 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1369800

Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals

Journal Article · Fri Aug 10 00:00:00 EDT 2012 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1381747

Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

Citation Formats

References (54)

Similar Records

Related Subjects