skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 6, 2021

Title: Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-23-Dimethyloxirane and trans-23-Dimethyloxirane.

Abstract

Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Twomore » notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Georgia, Athens, GA (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1671812
Report Number(s):
SAND2020-9546J
Journal ID: ISSN 1097-4601; 690502
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Chemical Kinetics
Additional Journal Information:
Journal Name: International Journal of Chemical Kinetics; Journal ID: ISSN 1097-4601
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Doner, Anna C., Davis, Matthew M., Koritzke, Alanna L., Christianson, Matthew G., Turney, Justin M., Schaefer, Henry F., Sheps, Leonid, Osborn, David L., Taatjes, Craig A., and Rotavera, Brandon. Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-23-Dimethyloxirane and trans-23-Dimethyloxirane.. United States: N. p., 2020. Web. doi:10.1002/kin.21429.
Doner, Anna C., Davis, Matthew M., Koritzke, Alanna L., Christianson, Matthew G., Turney, Justin M., Schaefer, Henry F., Sheps, Leonid, Osborn, David L., Taatjes, Craig A., & Rotavera, Brandon. Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-23-Dimethyloxirane and trans-23-Dimethyloxirane.. United States. doi:10.1002/kin.21429.
Doner, Anna C., Davis, Matthew M., Koritzke, Alanna L., Christianson, Matthew G., Turney, Justin M., Schaefer, Henry F., Sheps, Leonid, Osborn, David L., Taatjes, Craig A., and Rotavera, Brandon. Tue . "Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-23-Dimethyloxirane and trans-23-Dimethyloxirane.". United States. doi:10.1002/kin.21429.
@article{osti_1671812,
title = {Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-23-Dimethyloxirane and trans-23-Dimethyloxirane.},
author = {Doner, Anna C. and Davis, Matthew M. and Koritzke, Alanna L. and Christianson, Matthew G. and Turney, Justin M. and Schaefer, Henry F. and Sheps, Leonid and Osborn, David L. and Taatjes, Craig A. and Rotavera, Brandon},
abstractNote = {Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Two notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.},
doi = {10.1002/kin.21429},
journal = {International Journal of Chemical Kinetics},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 6, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Studies of the decomposition of oxirane and of its addition to slowly reacting mixtures of hydrogen and oxygen at 480 °C
journal, January 1984

  • Baldwin, Roy R.; Keen, Annette; Walker, Raymond W.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 80, Issue 2
  • DOI: 10.1039/f19848000435

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
journal, June 2017

  • Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 7
  • DOI: 10.1021/acs.jctc.7b00174

Thermochemical Properties of Methyl-Substituted Cyclic Alkyl Ethers and Radicals for Oxiranes, Oxetanes, and Oxolanes: C–H Bond Dissociation Enthalpy Trends with Ring Size and Ether Site
journal, January 2013

  • Auzmendi-Murua, Itsaso; Charaya, Sumit; Bozzelli, Joseph W.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 2
  • DOI: 10.1021/jp309775h

Experimental and kinetic modeling study of the effect of fuel composition in HCCI engines
journal, January 2009

  • Mehl, Marco; Faravelli, Tiziano; Ranzi, Eliseo
  • Proceedings of the Combustion Institute, Vol. 32, Issue 2
  • DOI: 10.1016/j.proci.2008.08.001

Note: Absolute photoionization cross-section of the vinyl radical
journal, August 2013

  • Savee, John D.; Lockyear, Jessica F.; Borkar, Sampada
  • The Journal of Chemical Physics, Vol. 139, Issue 5
  • DOI: 10.1063/1.4817320

Isomerization and decomposition of propylene oxide. Studies with a single-pulse shock tube
journal, January 1994

  • Lifshitz, Assa; Tamburu, Carmen
  • The Journal of Physical Chemistry, Vol. 98, Issue 4
  • DOI: 10.1021/j100055a020

Thermochemical and Kinetic Analysis of the Acetyl Radical (CH 3 C O) + O 2 Reaction System
journal, August 2002

  • Lee, Jongwoo; Chen, Chiung-Ju; Bozzelli, Joseph W.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 31
  • DOI: 10.1021/jp014443g

Determination of rate parameters based on both direct and indirect measurements
journal, February 2012

  • Turányi, T.; Nagy, T.; Zsély, I. Gy.
  • International Journal of Chemical Kinetics, Vol. 44, Issue 5
  • DOI: 10.1002/kin.20717

Arrhenius parameters for the addition of HO 2 radicals to (E)-but-2-ene over the range 400–520°C
journal, January 1990

  • Stothard, Nigel D.; Walker, Raymond W.
  • J. Chem. Soc., Faraday Trans., Vol. 86, Issue 12
  • DOI: 10.1039/FT9908602115

New experimental evidences about the formation and consumption of ketohydroperoxides
journal, January 2011

  • Battin-Leclerc, Frédérique; Herbinet, Olivier; Glaude, Pierre-Alexandre
  • Proceedings of the Combustion Institute, Vol. 33, Issue 1
  • DOI: 10.1016/j.proci.2010.05.001

Experimental study of the oxidation of methyl oleate in a jet-stirred reactor
journal, June 2010


Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
journal, August 2017

  • Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko
  • The Journal of Physical Chemistry A, Vol. 121, Issue 35
  • DOI: 10.1021/acs.jpca.7b05945

Progress in Understanding Low-Temperature Organic Compound Oxidation Using a Jet-Stirred Reactor: LOW-TEMPERATURE ORGANIC COMPOUND OXIDATION USING A JET-STIRRED REACTOR
journal, August 2014

  • Herbinet, Olivier; Battin-Leclerc, Frédérique
  • International Journal of Chemical Kinetics, Vol. 46, Issue 10
  • DOI: 10.1002/kin.20871

Uncertainty of Arrhenius parameters
journal, April 2011

  • Nagy, Tibor; Turányi, Tamás
  • International Journal of Chemical Kinetics, Vol. 43, Issue 7
  • DOI: 10.1002/kin.20551

High-pressure pyrolysis and oxidation of DME and DME/CH4
journal, July 2019


Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes
journal, March 2016


Optimized reaction mechanism rate rules for ignition of normal alkanes
journal, November 2016


Advanced compression-ignition engines—understanding the in-cylinder processes
journal, January 2009


Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Ab initio molecular orbital study of the HCO+O 2 reaction: Direct versus indirect abstraction channels
journal, August 1996

  • Hsu, C. ‐C.; Mebel, A. M.; Lin, M. C.
  • The Journal of Chemical Physics, Vol. 105, Issue 6
  • DOI: 10.1063/1.472083

Toward accommodating realistic fuel chemistry in large-scale computations
journal, April 2009


Developing detailed chemical kinetic mechanisms for fuel combustion
journal, January 2019


Shock-initiated ignition in ethylene oxide, propylene oxide, 1,2-epoxybutane, and 2,3-epoxybutane
journal, January 1994


n-Butane: Ignition delay measurements at high pressure and detailed chemical kinetic simulations
journal, August 2010


On the kinetics of hydrocarbons oxidation from natural gas to kerosene and diesel fuel
journal, May 2002

  • Dagaut, Philippe
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 11
  • DOI: 10.1039/b110787a

An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane
journal, November 2013


An experimental and modelling study of n-pentane oxidation in two jet-stirred reactors: The importance of pressure-dependent kinetics and new reaction pathways
journal, January 2017

  • Bugler, John; Rodriguez, Anne; Herbinet, Olivier
  • Proceedings of the Combustion Institute, Vol. 36, Issue 1
  • DOI: 10.1016/j.proci.2016.05.048

Kinetics of elementary reactions in low-temperature autoignition chemistry
journal, August 2011

  • Zádor, Judit; Taatjes, Craig A.; Fernandes, Ravi X.
  • Progress in Energy and Combustion Science, Vol. 37, Issue 4
  • DOI: 10.1016/j.pecs.2010.06.006

Experimental and modeling study of oxidation and autoignition of butane at high pressure
journal, February 1994


Flash photolysis study of the CH3O2+ CH3O2 and CH3O2+ HO2 reactions between 600 and 719 K: unimolecular decomposition of methylhydroperoxide
journal, January 1991

  • Lightfoot, Phillip D.; Roussel, Pascal; Caralp, Fran�oise
  • Journal of the Chemical Society, Faraday Transactions, Vol. 87, Issue 19
  • DOI: 10.1039/ft9918703213

Oxidation kinetics of n-nonane: Measurements and modeling of ignition delay times and product concentrations
journal, January 2011


Potential energy parameters and shapes of the vibrational components of the 345-nm system of chlorine
journal, May 1983

  • Burkholder, James B.; Bair, Edward J.
  • The Journal of Physical Chemistry, Vol. 87, Issue 11
  • DOI: 10.1021/j100234a007

The role of sensitivity and uncertainty analysis in combustion modelling
journal, January 2013


Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20
journal, December 2011


A theoretical study of cyclic ether formation reactions
journal, January 2017

  • Bugler, John; Power, Jennifer; Curran, Henry J.
  • Proceedings of the Combustion Institute, Vol. 36, Issue 1
  • DOI: 10.1016/j.proci.2016.05.006

Toward a better understanding of 2-butanone oxidation: Detailed species measurements and kinetic modeling
journal, October 2017


Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation†
journal, May 2007

  • Silke, Emma J.; Pitz, William J.; Westbrook, Charles K.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 19
  • DOI: 10.1021/jp067592d

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen
journal, February 2015

  • Goldsmith, C. Franklin; Harding, Lawrence B.; Georgievskii, Yuri
  • The Journal of Physical Chemistry A, Vol. 119, Issue 28
  • DOI: 10.1021/acs.jpca.5b01088

Isomer-Selective Detection of Keto-Hydroperoxides in the Low-Temperature Oxidation of Tetrahydrofuran
journal, September 2019

  • Hansen, Nils; Moshammer, Kai; Jasper, Ahren W.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 38
  • DOI: 10.1021/acs.jpca.9b07017

Experimental Confirmation of the Low-Temperature Oxidation Scheme of Alkanes
journal, April 2010

  • Battin-Leclerc, Frédérique; Herbinet, Olivier; Glaude, Pierre-Alexandre
  • Angewandte Chemie International Edition, Vol. 49, Issue 18
  • DOI: 10.1002/anie.200906850

Isomerization and Decomposition of 2,3-Dimethyloxirane. Studies with a Single-Pulse Shock Tube
journal, June 1995

  • Lifshitz, Assa; Tamburu, Carmen
  • The Journal of Physical Chemistry, Vol. 99, Issue 25
  • DOI: 10.1021/j100025a028

Determination of absolute photoionization cross sections for vinyl and propargyl radicals
journal, September 2003

  • Robinson, Jason C.; Sveum, Niels E.; Neumark, Daniel M.
  • The Journal of Chemical Physics, Vol. 119, Issue 11
  • DOI: 10.1063/1.1606440

Chemical kinetic and combustion characteristics of transportation fuels
journal, January 2015


Modeling Negative Temperature Coefficient region in methane oxidation
journal, January 2012


Experimental and Modeling Study of the Low-Temperature Oxidation of Large Alkanes
journal, July 2008

  • Biet, Joffrey; Hakka, Mohammed Hichem; Warth, Valérie
  • Energy & Fuels, Vol. 22, Issue 4
  • DOI: 10.1021/ef8000746

The multiplexed chemical kinetic photoionization mass spectrometer: A new approach to isomer-resolved chemical kinetics
journal, October 2008

  • Osborn, David L.; Zou, Peng; Johnsen, Howard
  • Review of Scientific Instruments, Vol. 79, Issue 10
  • DOI: 10.1063/1.3000004

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
journal, January 2014

  • Ruscic, Branko
  • International Journal of Quantum Chemistry, Vol. 114, Issue 17
  • DOI: 10.1002/qua.24605

Kinetic modeling of gasoline surrogate components and mixtures under engine conditions
journal, January 2011

  • Mehl, Marco; Pitz, William J.; Westbrook, Charles K.
  • Proceedings of the Combustion Institute, Vol. 33, Issue 1
  • DOI: 10.1016/j.proci.2010.05.027

Ab Initio Computation of Combustion Kinetics. 1. Vinyl Radical + O2
journal, June 1995

  • Carpenter, Barry K.
  • The Journal of Physical Chemistry, Vol. 99, Issue 24
  • DOI: 10.1021/j100024a022

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)
journal, April 2009

  • DeYonker, Nathan J.; Wilson, Brent R.; Pierpont, Aaron W.
  • Molecular Physics, Vol. 107, Issue 8-12
  • DOI: 10.1080/00268970902744359

Multi-fuel surrogate chemical kinetic mechanisms for real world applications
journal, January 2018

  • Westbrook, Charles K.; Mehl, Marco; Pitz, William J.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 16
  • DOI: 10.1039/C7CP07901J

Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane
journal, September 2020

  • Christianson, Matthew G.; Doner, Anna C.; Davis, Matthew M.
  • International Journal of Chemical Kinetics
  • DOI: 10.1002/kin.21423

Reactions of HO2 radicals in combustion chemistry
journal, January 1989


Combustion kinetic model uncertainty quantification, propagation and minimization
journal, April 2015


Improvement of the Modeling of the Low-Temperature Oxidation of n -Butane: Study of the Primary Reactions
journal, February 2012

  • Cord, Maximilien; Sirjean, Baptiste; Fournet, René
  • The Journal of Physical Chemistry A, Vol. 116, Issue 24
  • DOI: 10.1021/jp211434f

Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)
journal, February 2015


New reaction classes in the kinetic modeling of low temperature oxidation of n-alkanes
journal, May 2015


Ab Initio and RRKM Calculations for Multichannel Rate Constants of the C 2 H 3 + O 2 Reaction
journal, January 1996

  • Mebel, A. M.; Diau, E. W. G.; Lin, M. C.
  • Journal of the American Chemical Society, Vol. 118, Issue 40
  • DOI: 10.1021/ja961476e

Thermochemistry and Kinetics for 2-Butanone-3yl Radical (CH 3 C(=O)CH CH 3 ) Reactions with O 2
journal, October 2011

  • Sebbar, Nadia; Bozzelli, Joseph W.; Bockhorn, Henning
  • Zeitschrift für Physikalische Chemie, Vol. 225, Issue 9-10
  • DOI: 10.1524/zpch.2011.0144

̇QOOH-mediated reactions in cyclohexene oxidation
journal, January 2019

  • Koritzke, Alanna L.; Davis, Jacob C.; Caravan, Rebecca L.
  • Proceedings of the Combustion Institute, Vol. 37, Issue 1
  • DOI: 10.1016/j.proci.2018.05.029

A Comprehensive Modeling Study of n-Heptane Oxidation
journal, July 1998


Addition of n-butane to slowly reacting mixtures of hydrogen and oxygen at 480°C. Part 2.—Formation of oxygenated products
journal, January 1975

  • Baker, Richard R.; Baldwin, Roy R.; Walker, Raymond W.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 71, Issue 0
  • DOI: 10.1039/f19757100756

The generalized Douglas–Kroll transformation
journal, November 2002

  • Wolf, Alexander; Reiher, Markus; Hess, Bernd Artur
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1515314

An ignition delay time and chemical kinetic modeling study of the pentane isomers
journal, January 2016


A comprehensive combustion chemistry study of 2,5-dimethylhexane
journal, June 2014


About the co-product of the OH radical in the reaction of acetyl with O2 below atmospheric pressure
journal, January 2006


Thermochemistry and kinetics of the 2‐butanone‐4‐yl CH 3 C(=O)CH 2 CH 2 • + O 2 reaction system
journal, April 2019

  • Sebbar, N.; Bozzelli, J. W.; Trimis, D.
  • International Journal of Chemical Kinetics, Vol. 51, Issue 8
  • DOI: 10.1002/kin.21276

Thermodynamic Properties and Kinetic Parameters for Cyclic Ether Formation from Hydroperoxyalkyl Radicals
journal, June 2003

  • Wijaya, Catherina D.; Sumathi, Raman; Green, William H.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 24
  • DOI: 10.1021/jp027471n

Rate constants for the gas-phase reactions of alkanes with Cl atoms at 296 ± 2 K: GAS-PHASE REACTIONS OF ALKANES
journal, June 1995

  • Aschmann, Sara M.; Atkinson, Roger
  • International Journal of Chemical Kinetics, Vol. 27, Issue 6
  • DOI: 10.1002/kin.550270611

High-Pressure Rate Rules for Alkyl + O 2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals
journal, May 2012

  • Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich
  • The Journal of Physical Chemistry A, Vol. 116, Issue 21
  • DOI: 10.1021/jp3023887

Detailed product analysis during the low temperature oxidation of n-butane
journal, January 2011

  • Herbinet, Olivier; Battin-Leclerc, Frédérique; Bax, Sarah
  • Phys. Chem. Chem. Phys., Vol. 13, Issue 1
  • DOI: 10.1039/C0CP00539H

Low-temperature combustion chemistry of biofuels: pathways in the initial low-temperature (550 K–750 K) oxidation chemistry of isopentanol
journal, January 2012

  • Welz, Oliver; Zádor, Judit; Savee, John D.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 9
  • DOI: 10.1039/c2cp23248k

Importance of Angular Correlations between Atomic Electrons
journal, May 1962


Chemical dynamics, molecular energetics, and kinetics at the synchrotron
journal, January 2010

  • Leone, Stephen R.; Ahmed, Musahid; Wilson, Kevin R.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 25
  • DOI: 10.1039/c001707h

Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals
journal, May 2006

  • Senosiain, Juan P.; Klippenstein, Stephen J.; Miller, James A.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 17
  • DOI: 10.1021/jp054934r