메뉴 건너뛰기




Volumn 118, Issue 36, 2014, Pages 7776-7781

Computational study on the kinetics and mechanism of the carbaryl + OH reaction

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; FREE RADICALS; FUNCTIONAL GROUPS; INSECTICIDES; NAPHTHALENE; TEMPERATURE DISTRIBUTION;

EID: 84928954025     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp507244s     Document Type: Article
Times cited : (3)

References (36)
  • 2
    • 77956611605 scopus 로고    scopus 로고
    • Four-Way Kinetic-Excitation-Emission Fluorescence Data Processed by Multi-Way Algorithms. Determination of Carbaryl and 1-Naphthol in Water Samples in the Presence of Fluorescent Interferents
    • Maggio, R. M.; Damiani, P. C.; Olivieri, A. C. Four-Way Kinetic-Excitation-Emission Fluorescence Data Processed by Multi-Way Algorithms. Determination of Carbaryl and 1-Naphthol in Water Samples in the Presence of Fluorescent Interferents Anal. Chim. Acta 2010, 677, 97-107
    • (2010) Anal. Chim. Acta , vol.677 , pp. 97-107
    • Maggio, R.M.1    Damiani, P.C.2    Olivieri, A.C.3
  • 3
    • 84879522100 scopus 로고    scopus 로고
    • Preconcentration and Determination of Carbaryl and Carbofuran in Water Samples Using Ionic Liquids and in Situ Solvent Formation Microextraction
    • Tehrani, M. S.; Givianrad, M. H.; Akhoundi, L.; Akhoundi, M. Preconcentration and Determination of Carbaryl and Carbofuran in Water Samples Using Ionic Liquids and in Situ Solvent Formation Microextraction Anal. Methods 2013, 5, 2406-2412
    • (2013) Anal. Methods , vol.5 , pp. 2406-2412
    • Tehrani, M.S.1    Givianrad, M.H.2    Akhoundi, L.3    Akhoundi, M.4
  • 4
    • 0037032242 scopus 로고    scopus 로고
    • Photoinduced Degradation of Carbaryl in a Wetland Surface Water
    • Miller, P. L.; Chin, Y. P. Photoinduced Degradation of Carbaryl in a Wetland Surface Water J. Agric. Food. Chem. 2002, 50, 6758-6765
    • (2002) J. Agric. Food. Chem. , vol.50 , pp. 6758-6765
    • Miller, P.L.1    Chin, Y.P.2
  • 6
    • 0033214616 scopus 로고    scopus 로고
    • Atmospheric Dispersion of Current-Use Pesticides: A Review of the Evidence from Monitoring Studies
    • van Dijk, H. G.; Guicherit, R. Atmospheric Dispersion of Current-Use Pesticides: A Review of the Evidence from Monitoring Studies Water, Air, Soil Pollut. 1999, 115, 21-70
    • (1999) Water, Air, Soil Pollut. , vol.115 , pp. 21-70
    • Van Dijk, H.G.1    Guicherit, R.2
  • 7
    • 33144463405 scopus 로고    scopus 로고
    • Gas-Phase Reaction of Dichlorvos, Carbaryl, Chlordimeform, and 2,4-D Butyl Ester with OH Radicals
    • Sun, F.; Zhu, T.; Shang, J.; Han, L. Gas-Phase Reaction of Dichlorvos, Carbaryl, Chlordimeform, and 2,4-D Butyl Ester with OH Radicals Int. J. Chem. Kinet. 2005, 37, 755-762
    • (2005) Int. J. Chem. Kinet. , vol.37 , pp. 755-762
    • Sun, F.1    Zhu, T.2    Shang, J.3    Han, L.4
  • 8
    • 84902230860 scopus 로고    scopus 로고
    • Theoretical Study on the Reaction Mechanism of Carbaryl with OH Radicals
    • Sun, S.; Zhang, K.; Lu, Y.; Wang, A.; Zhang, H. Theoretical Study on the Reaction Mechanism of Carbaryl with OH Radicals J. Mol. Model 2014, 20, 1-10
    • (2014) J. Mol. Model , vol.20 , pp. 1-10
    • Sun, S.1    Zhang, K.2    Lu, Y.3    Wang, A.4    Zhang, H.5
  • 9
    • 79952441280 scopus 로고    scopus 로고
    • Experimental Studies on the Heterogeneous Reaction of NO3 Radicals with Suspended Carbaryl Particles
    • Yang, B.; Meng, J.; Zhang, Y.; Liu, C.; Gan, J.; Shu, J. Experimental Studies on the Heterogeneous Reaction of NO3 Radicals with Suspended Carbaryl Particles Atmos. Environ. 2011, 45, 2074-2079
    • (2011) Atmos. Environ. , vol.45 , pp. 2074-2079
    • Yang, B.1    Meng, J.2    Zhang, Y.3    Liu, C.4    Gan, J.5    Shu, J.6
  • 10
    • 34250678799 scopus 로고    scopus 로고
    • Product Branching Ratios in Simple Gas Phase Reactions
    • Seakins, P. W. Product Branching Ratios in Simple Gas Phase Reactions Ann. Rep. Prog. Chem., Sect. C 2007, 103, 173-222
    • (2007) Ann. Rep. Prog. Chem., Sect. C , vol.103 , pp. 173-222
    • Seakins, P.W.1
  • 11
    • 1342288414 scopus 로고    scopus 로고
    • Branching Fractions for H2O Forming Channels of the Reaction of OH Radicals with Acetaldehyde
    • Butkovskaya, N. I.; Kukui, A.; Le Bras, G. Branching Fractions for H2O Forming Channels of the Reaction of OH Radicals with Acetaldehyde J. Phys. Chem. A 2004, 108, 1160-1168
    • (2004) J. Phys. Chem. A , vol.108 , pp. 1160-1168
    • Butkovskaya, N.I.1    Kukui, A.2    Le Bras, G.3
  • 12
    • 0001051087 scopus 로고    scopus 로고
    • Product Branching Fractions and Kinetic Isotope Effects for the Reactions of OH and OD Radicals with CH3SH and CH3SD
    • Butkovskaya, N. I.; Setser, D. W. Product Branching Fractions and Kinetic Isotope Effects for the Reactions of OH and OD Radicals with CH3SH and CH3SD J. Phys. Chem. A 1999, 103, 6921-6929
    • (1999) J. Phys. Chem. A , vol.103 , pp. 6921-6929
    • Butkovskaya, N.I.1    Setser, D.W.2
  • 13
    • 33646464890 scopus 로고    scopus 로고
    • Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.G.3
  • 14
    • 33750614386 scopus 로고
    • Reaction-Path Following in Mass-Weighted Internal Coordinates
    • Gonzalez, C.; Schlegel, H. B. Reaction-Path Following in Mass-Weighted Internal Coordinates J. Phys. Chem. 1990, 94, 5523-5527
    • (1990) J. Phys. Chem. , vol.94 , pp. 5523-5527
    • Gonzalez, C.1    Schlegel, H.B.2
  • 15
    • 4344577294 scopus 로고    scopus 로고
    • 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
    • Zhao, Y.; Truhlar, D. G. 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 J. Phys. Chem. A 2004, 108, 6908-6918
    • (2004) J. Phys. Chem. A , vol.108 , pp. 6908-6918
    • Zhao, Y.1    Truhlar, D.G.2
  • 16
    • 22744441344 scopus 로고    scopus 로고
    • Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
    • Zhao, Y.; Truhlar, D. G. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions J. Phys. Chem. A 2005, 109, 5656-5667
    • (2005) J. Phys. Chem. A , vol.109 , pp. 5656-5667
    • Zhao, Y.1    Truhlar, D.G.2
  • 17
    • 77249127120 scopus 로고    scopus 로고
    • Benchmark Databases for Nonbonded Interactions and Their Use to Test Density Functional Theory
    • Zhao, Y.; Truhlar, D. G. Benchmark Databases for Nonbonded Interactions and Their Use to Test Density Functional Theory J. Chem. Theory Comput. 2005, 1, 415-432
    • (2005) J. Chem. Theory Comput. , vol.1 , pp. 415-432
    • Zhao, Y.1    Truhlar, D.G.2
  • 18
    • 15544366274 scopus 로고    scopus 로고
    • Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
    • Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods J. Phys. Chem. A 2005, 109, 2012-2018
    • (2005) J. Phys. Chem. A , vol.109 , pp. 2012-2018
    • Zhao, Y.1    Gonzalez-Garcia, N.2    Truhlar, D.G.3
  • 19
    • 72649084286 scopus 로고    scopus 로고
    • Oh Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study
    • Zavala-Oseguera, C.; Alvarez-Idaboy, J. R.; Merino, G.; Galano, A. Oh Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study J. Phys. Chem. A 2009, 113, 13913-13920
    • (2009) J. Phys. Chem. A , vol.113 , pp. 13913-13920
    • Zavala-Oseguera, C.1    Alvarez-Idaboy, J.R.2    Merino, G.3    Galano, A.4
  • 21
    • 2142746284 scopus 로고
    • The Activated Complex in Chemical Reactions
    • Eyring, H. The Activated Complex in Chemical Reactions J. Chem. Phys. 1935, 3, 107-115
    • (1935) J. Chem. Phys. , vol.3 , pp. 107-115
    • Eyring, H.1
  • 22
    • 33845551595 scopus 로고
    • Current Status of Transition-State Theory
    • Truhlar, D. G.; Hase, W. L.; Hynes, J. T. Current Status of Transition-State Theory J. Phys. Chem. 1983, 87, 2664-2682
    • (1983) J. Phys. Chem. , vol.87 , pp. 2664-2682
    • Truhlar, D.G.1    Hase, W.L.2    Hynes, J.T.3
  • 26
    • 36749113886 scopus 로고
    • Polyatomic Canonical Variational Theory for Chemical-Reaction Rates - Separable-Mode Formalism with Application to OH + H2-H2O + H
    • Isaacson, A. D.; Truhlar, D. G. Polyatomic Canonical Variational Theory for Chemical-Reaction Rates-Separable-Mode Formalism with Application to OH + H2-H2O + H J. Chem. Phys. 1982, 76, 1380-1391
    • (1982) J. Chem. Phys. , vol.76 , pp. 1380-1391
    • Isaacson, A.D.1    Truhlar, D.G.2
  • 28
    • 3342878391 scopus 로고    scopus 로고
    • The Interface of Electronic Structure and Dynamics for Reactions in Solution
    • Chuang, Y. Y.; Cramer, C. J.; Truhlar, D. G. The Interface of Electronic Structure and Dynamics for Reactions in Solution Int. J. Quantum Chem. 1998, 70, 887-896
    • (1998) Int. J. Quantum Chem. , vol.70 , pp. 887-896
    • Chuang, Y.Y.1    Cramer, C.J.2    Truhlar, D.G.3
  • 29
    • 66749086335 scopus 로고    scopus 로고
    • CBS-QB3-VTST Study of Methyl N-Methylcarbamate Plus OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios
    • Zavala-Oseguera, C.; Galano, A. CBS-QB3-VTST Study of Methyl N-Methylcarbamate Plus OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios J. Chem. Theory Comput. 2009, 5, 1295-1303
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 1295-1303
    • Zavala-Oseguera, C.1    Galano, A.2
  • 30
    • 36149014576 scopus 로고
    • The Penetration of a Potential Barrier by Electrons
    • Eckart, C. The Penetration of a Potential Barrier by Electrons Phys. Rev. 1930, 35, 1303-1309
    • (1930) Phys. Rev. , vol.35 , pp. 1303-1309
    • Eckart, C.1
  • 31
    • 0043211189 scopus 로고    scopus 로고
    • Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement A
    • Jacox, M. E. Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement A J. Phys. Chem. Ref. Data 1998, 27, 115-393
    • (1998) J. Phys. Chem. Ref. Data , vol.27 , pp. 115-393
    • Jacox, M.E.1
  • 32
    • 0032495626 scopus 로고    scopus 로고
    • Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis
    • Ayala, P. Y.; Schlegel, H. B. Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis J. Chem. Phys. 1998, 108, 2314-2325
    • (1998) J. Chem. Phys. , vol.108 , pp. 2314-2325
    • Ayala, P.Y.1    Schlegel, H.B.2
  • 33
    • 0035819947 scopus 로고    scopus 로고
    • On the Importance of Prereactive Complexes in Molecule-Radical Reactions: Hydrogen Abstraction from Aldehydes by OH
    • Alvarez-Idaboy, J. R.; Mora-Diez, N.; Boyd, R. J.; Vivier-Bunge, A. On the Importance of Prereactive Complexes in Molecule-Radical Reactions: Hydrogen Abstraction from Aldehydes by OH J. Am. Chem. Soc. 2001, 123, 2018-2024
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 2018-2024
    • Alvarez-Idaboy, J.R.1    Mora-Diez, N.2    Boyd, R.J.3    Vivier-Bunge, A.4
  • 34
    • 0037027742 scopus 로고    scopus 로고
    • Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH
    • Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J. M. Variational Transition-State Theory Rate Constant Calculations with Multidimensional Tunneling Corrections of the Reaction of Acetone with OH J. Phys. Chem. A 2002, 106, 11760-11770
    • (2002) J. Phys. Chem. A , vol.106 , pp. 11760-11770
    • Masgrau, L.1    Gonzalez-Lafont, A.2    Lluch, J.M.3
  • 35
    • 0037117935 scopus 로고    scopus 로고
    • Role of Hydrogen-Bonded Intermediates in the Bimolecular Reactions of the Hydroxyl Radical
    • Smith, I. W. M.; Ravishankara, A. R. Role of Hydrogen-Bonded Intermediates in the Bimolecular Reactions of the Hydroxyl Radical J. Phys. Chem. A 2002, 106, 4798-4807
    • (2002) J. Phys. Chem. A , vol.106 , pp. 4798-4807
    • Smith, I.W.M.1    Ravishankara, A.R.2
  • 36
    • 0037131430 scopus 로고    scopus 로고
    • Radical-Molecule Complexes: Changing Our Perspective on the Molecular Mechanisms of Radical-Molecule Reactions and Their Impact on Atmospheric Chemistry
    • Hansen, J. C.; Francisco, J. S. Radical-Molecule Complexes: Changing Our Perspective on the Molecular Mechanisms of Radical-Molecule Reactions and Their Impact on Atmospheric Chemistry ChemPhysChem 2002, 3, 833-840
    • (2002) ChemPhysChem , vol.3 , pp. 833-840
    • Hansen, J.C.1    Francisco, J.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.