Reaction Mechanism and Kinetics of H and Cl Atom Abstraction in Dichloromethane with Oh Radical

[1]  James H. Lambert,et al.  Workshop Overview , 2021, 2021 IEEE VIS Arts Program (VISAP).

[2]  S. Vidal.  Safety First: A Recent Case of a Dichloromethane Injection Injury , 2020, ACS central science.

[3]  Ning Zhang,et al.  Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of 4-hydroxy-3-hexanone. , 2019, Environmental science. Processes & impacts.

[4]  Huahong Zou,et al.  Tracking the Multistep Formation of Ln(III) Complexes with in situ Schiff Base Exchange Reaction and its Highly Selective Sensing of Dichloromethane , 2019, Scientific Reports.

[5]  C. Fittschen.  The reaction of peroxy radicals with OH radicals , 2019, Chemical Physics Letters.

[6]  M. I. Mead,et al.  A growing threat to the ozone layer from short-lived anthropogenic chlorocarbons , 2017 .

[7]  A. Canosa,et al.  Experimental and theoretical investigations of the kinetics and mechanism of the Cl + 4-hydroxy-4-methyl-2-pentanone reaction , 2017 .

[8]  S. Dhomse,et al.  The increasing threat to stratospheric ozone from dichloromethane , 2017, Nature Communications.

[9]  Jie Su,et al.  The impact of CrO x loading on reaction behaviors of dichloromethane (DCM) catalytic combustion over Cr-O/HZSM-5 catalysts , 2017 .

[10]  L. Senthilkumar,et al.  Addition and abstraction reaction mechanism of 2,4,5-trimethylphenol with OH radical – A first principle study , 2016 .

[11]  Jie Su,et al.  Catalytic Combustion of Dichloromethane over HZSM-5-Supported Typical Transition Metal (Cr, Fe, and Cu) Oxide Catalysts: A Stability Study , 2016 .

[12]  Zhong-Quan Liu,et al.  Metal-free radical cascade dichloromethylation of activated alkenes using CH2Cl2: highly selective activation of the C–H bond , 2014 .

[13]  A. Toro‐Labbé,et al.  The mechanism of chemisorption of hydrogen atom on graphene: insights from the reaction force and reaction electronic flux. , 2014, The Journal of chemical physics.

[14]  S. Montzka,et al.  Increasing concentrations of dichloromethane, CH2Cl2, inferred from CARIBIC air samples collected 1998–2012 , 2014 .

[15]  Jianmeng Chen,et al.  Conversion characteristics and mechanism analysis of gaseous dichloromethane degraded by a VUV light in different reaction media. , 2012, Journal of environmental sciences.

[16]  A. Toro‐Labbé,et al.  Mechanisms of formation of hemiacetals: intrinsic reactivity analysis. , 2012, The journal of physical chemistry. A.

[17]  P. Jöckel,et al.  Small Interannual Variability of Global Atmospheric Hydroxyl , 2011, Science.

[18]  D. Cremer,et al.  Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States. , 2010, Accounts of chemical research.

[19]  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 .

[20]  Donald G Truhlar,et al.  Density functionals with broad applicability in chemistry. , 2008, Accounts of chemical research.

[21]  Dennis K. Hore,et al.  Molecular Structure of the Chloroform−Water and Dichloromethane−Water Interfaces† , 2007 .

[22]  R. Weiss,et al.  Global trends, seasonal cycles and European emissions of dichloromethane, trichloroethene and tetrachloroethene from the AGAGE observations at Mace Head, Ireland and Cape Grim, Tasmania , 2006 .

[23]  Baoshan Wang,et al.  A systematic computational study on the reactions of HO2 with RO2: The HO2 + CH3O2(CD3O2) and HO2 + CH2FO2 reactions. , 2005, The journal of physical chemistry. A.

[24]  L. Pinard,et al.  Oxidation of chlorinated hydrocarbons over Pt zeolite catalysts 1-mechanism of dichloromethane transformation over PtNaY catalysts , 2003 .

[25]  S. Herndon,et al.  Kinetics of the reactions of OH with several alkyl halides , 2001 .

[26]  H. Matsuda,et al.  Decomposition of dichloromethane in a wire-in-tube pulsed corona reactor. , 2001, Environmental science & technology.

[27]  R. J. Boyd,et al.  On the Importance of Prereactive Complexes in Molecule-Radical Reactions:  Hydrogen Abstraction from Aldehydes by OH. , 2001, Journal of the American Chemical Society.

[28]  T. Uchimaru,et al.  A DFT Study on the C−H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction , 2000 .

[29]  T. Uchimaru,et al.  Kinetics of Hydrogen Abstraction from Chloromethanes by the Hydroxyl Radical: A Computational Study , 2000 .

[30]  M. Kurylo,et al.  An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes , 2000 .

[31]  Hongyan Sun,et al.  Structures, Intramolecular Rotation Barriers, and Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) of Chlorinated Methyl Hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH) , 2000 .

[32]  A. Toro‐Labbé.  Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness , 1999 .

[33]  Krishnan Raghavachari,et al.  GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES , 1999 .

[34]  G. A. Petersson,et al.  A complete basis set model chemistry. VI. Use of density functional geometries and frequencies , 1999 .

[35]  V. L. Orkin,et al.  Rate Constant for the Reaction of OH Radicals with Dichloromethane , 1997 .

[36]  Andreas Mertens,et al.  Non-Hydrolytic Decay of Formyl Chloride into CO and HCl in Aqueous Solution , 1996 .

[37]  C. Chiorboli,et al.  Atmospheric chemistry: rate constants of the gas-phase reactions between haloalkanes of environmental interest and hydroxyl radicals , 1993 .

[38]  H. Bernhard Schlegel,et al.  Reaction Path Following in Mass-Weighted Internal Coordinates , 1990 .

[39]  R. A. Cox,et al.  Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement VI. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry , 1989 .

[40]  H. Bernhard Schlegel,et al.  An improved algorithm for reaction path following , 1989 .

[41]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[42]  K. B. Wiberg.  Ab Initio Molecular Orbital Theory by W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, John Wiley, New York, 548pp. Price: $79.95 (1986) , 1986 .

[43]  F. Kaufman,et al.  Kinetics of the reaction of hydroxyl radical with methane and with nine chlorine- and fluorine-substituted methanes. 1. Experimental results, comparisons, and applications , 1982 .

[44]  Donald G. Truhlar,et al.  Improved treatment of threshold contributions in variational transition-state theory , 1980 .

[45]  P. Hanst,et al.  Atmospheric Oxidation of Methyl Chloride Methylene Chloride, and Chloroform , 1976 .

[46]  D. Davis,et al.  A temperature dependent kinetics study of the reaction of OH with CH3Cl, CH2Cl2, CHCl3, and CH3Br , 1976 .

[47]  M. Molina,et al.  Stratospheric sink for chlorofluoromethanes: chlorine atomc-atalysed destruction of ozone , 1974, Nature.

[48]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[49]  A. Becke.  Density-functional thermochemistry. , 1996 .

[50]  S. Benson,et al.  Transition-state-theory calculations for reactions of hydroxyl radicals with haloalkanes , 1987 .

[51]  S. Benson,et al.  Empirical correlations for rate coefficients for reactions of hydroxyl radicals with haloalkanes , 1987 .

[52]  R. A. Cox,et al.  Photochemical oxidation of halocarbons in the troposphere , 1976 .