Probing the combustion kinetics of dimethylformamide: A theoretical study of H-atom abstraction reactions

[1]  S. M. Sarathy,et al.  From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstraction by CH3OȮ radicals , 2022, Proceedings of the Combustion Institute.

[2]  Xuepeng Wang,et al.  An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of DMF over a wide range of conditions , 2022, Combustion and Flame.

[3]  A. Konnov,et al.  Combustion chemistry of methoxymethanol. Part I: Chemical kinetics of hydrogen-abstraction reactions and the unimolecular reactions of the product [C2H5O2] radicals , 2021, Combustion and Flame.

[4]  J. Jung,et al.  Kinetic modeling of thermal reactor in Claus process using CHEMKIN-PRO software , 2020 .

[5]  H. Tan,et al.  Kinetic study and optimization on SNCR process in pressurized oxy-combustion , 2020 .

[6]  Qiang Yang,et al.  Potential Safety Hazards Associated with Using N,N-Dimethylformamide in Chemical Reactions , 2020 .

[7]  S. M. Sarathy,et al.  Probing hydrogen–nitrogen chemistry: A theoretical study of important reactions in NxHy, HCN and HNCO oxidation , 2020 .

[8]  X. You,et al.  On the Prediction of Standard Enthalpy of Formation of C2-C4 Oxygenated Species. , 2019, The journal of physical chemistry. A.

[9]  S. Klippenstein,et al.  EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants-A Code for Automatically Predicting the Thermal Kinetics of Reactions. , 2019, Journal of chemical theory and computation.

[10]  H. Curran,et al.  Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface. , 2017, The journal of physical chemistry. A.

[11]  Kamalesh K. Singh,et al.  Dissolution and separation of brominated epoxy resin of waste printed circuit boards by using di-methyl formamide , 2016 .

[12]  A. Chakir,et al.  N,N-dimethylformamide (DMF), and N,N-dimethylacetamide (DMA) reactions with NO3, OH and Cl: A theoretical study of the kinetics and mechanisms , 2016 .

[13]  J. Simmie,et al.  Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals. , 2015, The journal of physical chemistry. A.

[14]  Manoj K. Kesharwani,et al.  Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided? , 2015, The journal of physical chemistry. A.

[15]  A. Wisthaler,et al.  The reactions of N-methylformamide and N,N-dimethylformamide with OH and their photo-oxidation under atmospheric conditions: experimental and theoretical studies. , 2015, Physical chemistry chemical physics : PCCP.

[16]  J. Simmie,et al.  Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies. , 2015, The journal of physical chemistry. A.

[17]  M. P. Burke,et al.  Reformulation and solution of the master equation for multiple-well chemical reactions. , 2013, The journal of physical chemistry. A.

[18]  I. V. Fedorova,et al.  Quantum chemical calculations of the structure of hydrogen-bonded sulfuric acid-dimethylformamide complexes , 2013, Russian Journal of Physical Chemistry A.

[19]  D. Q. Dao,et al.  Experimental and Kinetic Study of the Effect of Additives on the Ammonia Based SNCR Process in Low Temperature Conditions , 2012 .

[20]  P. R. Westmoreland,et al.  Biofuel combustion chemistry: from ethanol to biodiesel. , 2010, Angewandte Chemie.

[21]  P. Taylor,et al.  A diagnostic for determining the quality of single‐reference electron correlation methods , 2009 .

[22]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[23]  S. Klippenstein,et al.  Strange Kinetics of the C(2)H(6) + CN Reaction Explained. , 2007, The journal of physical chemistry. A.

[24]  L. Curtiss,et al.  Gaussian-4 theory. , 2007, The Journal of chemical physics.

[25]  A. Mellouki,et al.  Kinetics of the OH and Cl reactions with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide , 2005 .

[26]  James A. Miller,et al.  The addition of hydrogen atoms to diacetylene and the heats of formation of i-C4H3 and n-C4H3. , 2005, The journal of physical chemistry. A.

[27]  John R. Barker,et al.  Multiple‐Well, multiple‐path unimolecular reaction systems. I. MultiWell computer program suite , 2001 .

[28]  John A. Montgomery,et al.  A complete basis set model chemistry. VII. Use of the minimum population localization method , 2000 .

[29]  L. Curtiss,et al.  Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .

[30]  S. Klippenstein,et al.  Classical phase space theory for product state distributions with application to the v–j vector correlation , 1995 .

[31]  Curtis L. Janssen,et al.  Concerning zero‐point vibrational energy corrections to electronic energies , 1991 .

[32]  A. D. McLean,et al.  Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .

[33]  Rudolph A. Marcus,et al.  The Kinetics of the Recombination of Methyl Radicals and Iodine Atoms , 1951 .

[34]  C. Eckart.  The Penetration of a Potential Barrier by Electrons , 1930 .

[35]  O. K. Rice,et al.  THEORIES OF UNIMOLECULAR GAS REACTIONS AT LOW PRESSURES , 1927 .

[36]  Chong-wen Zhou,et al.  Exploring the kinetics and thermochemistry effects on C2-C6 alkene combustion chemistry by ȮH radical; Implications for Combustion Modeling and Simulation , 2022, Combustion and Flame.

[37]  H. Curran,et al.  A comprehensive experimental and simulation study of ignition delay time characteristics of single fuel C1–C2 hydrocarbons over a wide range of temperatures, pressures, equivalence ratios, and dilutions Ignition Delay Time Characteristics of over a Wide Range of , 2021 .

[38]  H. Curran,et al.  The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene , 2017 .

[39]  J. Pople,et al.  Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .

[40]  A. Trotman‐Dickenson,et al.  242. The reactions of methyl radicals with formamide, N-methyl-and NN-dimethyl-formamide , 1965 .

[41]  L. S. Kassel.  Studies in Homogeneous Gas Reactions. I , 1927 .