Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O2: a theoretical study
暂无分享,去创建一个
Àngels González-Lafont | José M. Lluch | Àngels González-Lafont | J. M. Lluch | Juan M. Ramírez-Anguita | J. Ramírez-Anguita
[1] Kenichi Fukui. Chemical reactivity theory - its pragmatism and beyond , 1982 .
[2] Michael L. McKee. Computational study of addition and abstraction reactions between hydroxyl radical and dimethyl sulfide: a difficult case , 1993 .
[3] Ian Barnes,et al. FT-IR product study on the photo-oxidation of dimethyl sulphide in the presence of NOx: temperature dependence , 2001 .
[4] Yan Zhao,et al. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. , 2005, The Journal of chemical physics.
[5] B. Cossairt,et al. Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 1. Direct observations of the formation of the OH-DMS adduct-pressure dependence of the forward rate of addition and development of a predictive expression at low temperature. , 2007, The journal of physical chemistry. A.
[6] Thorsten Benter,et al. Rate coefficients for the gas-phase reaction of OH radicals with dimethyl sulfide: temperature and O2 partial pressure dependence. , 2006, Physical chemistry chemical physics : PCCP.
[7] N. Jensen,et al. Observation of DMSO and CH3S(O)OH from the gas phase reaction between DMS and OH , 1996 .
[8] Donald G Truhlar,et al. Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. , 2005, The journal of physical chemistry. A.
[9] P. Wine,et al. Kinetics and mechanism of hydroxyl reactions with organic sulfides , 1986 .
[10] N. Butkovskaya,et al. Mechanism of the NO3 + DMS reaction by discharge flow mass spectrometry , 1994 .
[11] B. Lundqvist,et al. Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism , 1976 .
[12] A. R. Ravishankara,et al. Reaction of OH with Dimethyl Sulfide. 2. Products and Mechanisms , 1996 .
[13] Otilia Mó,et al. IS THE DEPLETION OF OZONE BY HSO AN EXOTHERMIC PROCESS , 1994 .
[14] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[15] Ian Barnes,et al. Dimethyl sulfide and dimethyl sulfoxide and their oxidation in the atmosphere. , 2006, Chemical reviews.
[16] S. Warren,et al. Oceanic phytoplankton, atmospheric sulphur, cloud albedo and climate , 1987, Nature.
[17] J. Seinfeld,et al. Photooxidation of dimethyl sulfide and dimethyl disulfide. I: Mechanism development , 1990 .
[18] Gernot Frenking,et al. Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory and ab initio methods , 2000 .
[19] Michael J. Frisch,et al. Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .
[20] John P. Perdew,et al. Exchange-correlation energy of a metallic surface: Wave-vector analysis , 1977 .
[21] Krishnan Raghavachari,et al. Electron Correlation Effects in Molecules , 1996 .
[22] Tadafumi Uchimaru,et al. A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3 , 2006 .
[23] Ian Barnes,et al. A theoretical study of the reaction between CH3S(OH)CH3 and O2 , 2004 .
[24] Meinrat O. Andreae,et al. Ocean-atmosphere interactions in the global biogeochemical sulfur cycle* , 1990 .
[25] Donald G. Truhlar,et al. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions , 2004 .
[26] Àngels González-Lafont,et al. Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction. , 2006, The journal of physical chemistry. A.
[27] Vito Librando,et al. OH-initiated oxidation of DMS/DMSO: reaction products at high NOx levels. , 2004, Environmental pollution.
[28] Núria González-García,et al. Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen. , 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.
[29] A. R. Ravishankara,et al. Reaction of OH with Dimethyl Sulfide (DMS). 1. Equilibrium Constant for OH + DMS Reaction and the Kinetics of the OH·DMS + O2 Reaction , 1996 .
[30] A. Ravishankara,et al. Atmospheric oxidation of reduced sulfur species , 1991 .
[31] Donald G Truhlar,et al. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.
[32] Juan Manuel Ramírez-Anguita,et al. Formation pathways of DMSO from DMS‐OH in the presence of O2 and NOx: A theoretical study , 2009, J. Comput. Chem..
[33] Donald G. Truhlar,et al. MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations , 2000 .
[34] Alexander Baklanov,et al. Modelling the influence of dimethyl sulphide on aerosol production in the marine boundary layer , 2004 .
[35] R. C. Richter,et al. Kinetics of the vibrational deactivation of OH X 2II (v = 3, 2, 1) with hydrides and reduced sulfides , 1997 .
[36] Roger Atkinson,et al. Rate constants for the reaction of OH radicals with COS, CS2 and CH3SCH3 over the temperature range 299–430 K , 1978 .
[37] Michael Page,et al. On evaluating the reaction path Hamiltonian , 1988 .
[38] Donald G. Truhlar,et al. EXACT TUNNELING CALCULATIONS. , 1971 .
[39] Robert G. Parr,et al. Density Functional Theory of Electronic Structure , 1996 .
[40] Ian Barnes,et al. FT-IR product study of the OH-initiated oxidation of DMS in the presence of NOx , 1998 .
[41] Ian Barnes,et al. Kinetics and mechanisms of the reaction of OH radicals with dimethyl sulfide , 1988 .
[42] H. Bernhard Schlegel,et al. An improved algorithm for reaction path following , 1989 .
[43] Donald G Truhlar,et al. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects. , 2008, The Journal of chemical physics.
[44] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[45] Àngels González-Lafont,et al. Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH , 2005, J. Comput. Chem..
[46] Donald G. Truhlar,et al. Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory , 2003 .
[47] Donald G. Truhlar,et al. Optimized calculations of reaction paths and reaction‐path functions for chemical reactions , 1992 .
[48] 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 .
[49] Dieter Bauer,et al. Kinetic and mechanistic studies of the OH-initiated oxidation of dimethylsulfide at low temperature - A reevaluation of the rate coefficient and branching ratio , 2001 .
[50] Paul H. Wine,et al. A Mechanistic Study of the Reaction of OH with Dimethyl-d6 Sulfide. Direct Observation of Adduct Formation and the Kinetics of the Adduct Reaction with O2 , 1995 .
[51] Donald G. Truhlar,et al. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics , 2004 .
[52] Liming Wang,et al. Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O 2 by ab initio and density functional theory , 2001 .
[53] Stella Maris Resende,et al. Enthalpy of Formation of CH3SO and CH3SO2: A Difficult Case in Quantum Chemistry , 2002 .