메뉴 건너뛰기




Volumn 120, Issue 8, 2016, Pages 1222-1230

Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of Formamide

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMIDES; FREE RADICALS; MASS SPECTROMETRY; PROTON TRANSFER; QUANTUM CHEMISTRY;

EID: 84960156876     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.6b00032     Document Type: Article
Times cited : (28)

References (58)
  • 4
    • 84871835932 scopus 로고    scopus 로고
    • Atmospheric Chemistry and Environmental Impact of the use of Amines in Carbon Capture and Storage (CCS)
    • Nielsen, C. J.; Herrmann, H.; Weller, C. Atmospheric Chemistry and Environmental Impact of the use of Amines in Carbon Capture and Storage (CCS) Chem. Soc. Rev. 2012, 41, 6684-6704 10.1039/c2cs35059a
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 6684-6704
    • Nielsen, C.J.1    Herrmann, H.2    Weller, C.3
  • 8
    • 84890728123 scopus 로고    scopus 로고
    • Real-Time Monitoring of Emissions from Monoethanolamine-based Industrial Scale Carbon Capture Facilities
    • Zhu, L.; Schade, G. W.; Nielsen, C. J. Real-Time Monitoring of Emissions from Monoethanolamine-based Industrial Scale Carbon Capture Facilities Environ. Sci. Technol. 2013, 47, 14306-14314 10.1021/es4035045
    • (2013) Environ. Sci. Technol. , vol.47 , pp. 14306-14314
    • Zhu, L.1    Schade, G.W.2    Nielsen, C.J.3
  • 9
    • 85026968563 scopus 로고    scopus 로고
    • SyracuseResearch Corporation
    • Epi suite; SyracuseResearch Corporation: 2000-2008.
    • (2000) Epi Suite
  • 10
    • 80955132283 scopus 로고    scopus 로고
    • Thermochemical Properties of Formamide Revisited: New Experiment and Quantum Mechanical Calculations
    • Emel'yanenko, V. N.; Verevkin, S. P.; Varfolomeev, M. A.; Turovtsev, V. V.; Orlov, Y. D. Thermochemical Properties of Formamide Revisited: New Experiment and Quantum Mechanical Calculations J. Chem. Eng. Data 2011, 56, 4183-4187 10.1021/je200683f
    • (2011) J. Chem. Eng. Data , vol.56 , pp. 4183-4187
    • Emel'yanenko, V.N.1    Verevkin, S.P.2    Varfolomeev, M.A.3    Turovtsev, V.V.4    Orlov, Y.D.5
  • 11
    • 78650352910 scopus 로고    scopus 로고
    • Aspects of the Atmospheric Chemistry of Amides
    • Barnes, I.; Solignac, G.; Mellouki, A.; Becker, K. H. Aspects of the Atmospheric Chemistry of Amides ChemPhysChem 2010, 11, 3844-3857 10.1002/cphc.201000374
    • (2010) ChemPhysChem , vol.11 , pp. 3844-3857
    • Barnes, I.1    Solignac, G.2    Mellouki, A.3    Becker, K.H.4
  • 12
    • 0031078701 scopus 로고    scopus 로고
    • First Rate Constants for Reactions of OH Radicals with Amides
    • Koch, R.; Palm, W. U.; Zetzsch, C. First Rate Constants for Reactions of OH Radicals with Amides Int. J. Chem. Kinet. 1997, 29, 81-87 10.1002/(SICI)1097-4601(1997)29:2<81::AID-KIN1>3.3.CO;2-4
    • (1997) Int. J. Chem. Kinet. , vol.29 , pp. 81-87
    • Koch, R.1    Palm, W.U.2    Zetzsch, C.3
  • 13
    • 0033081987 scopus 로고    scopus 로고
    • Atmospheric Chemistry of 1-Methyl-2-Pyrrolidinone
    • Aschmann, S. M.; Atkinson, R. Atmospheric Chemistry of 1-Methyl-2-Pyrrolidinone Atmos. Environ. 1999, 33, 591-599 10.1016/S1352-2310(98)00269-6
    • (1999) Atmos. Environ. , vol.33 , pp. 591-599
    • Aschmann, S.M.1    Atkinson, R.2
  • 14
    • 28444458112 scopus 로고    scopus 로고
    • Kinetics of the OH and Cl Reactions with N -Methylformamide, N,N -Dimethylformamide and N,N -Dimethylacetamide
    • Solignac, G.; Mellouki, A.; Le Bras, G.; Barnes, I.; Benter, T. Kinetics of the OH and Cl Reactions with N -Methylformamide, N,N -Dimethylformamide and N,N -Dimethylacetamide J. Photochem. Photobiol., A 2005, 176, 136-142 10.1016/j.jphotochem.2005.07.020
    • (2005) J. Photochem. Photobiol., A , vol.176 , pp. 136-142
    • Solignac, G.1    Mellouki, A.2    Le Bras, G.3    Barnes, I.4    Benter, T.5
  • 15
    • 33746430097 scopus 로고    scopus 로고
    • A Study of the Reaction of OH Radicals with N -Methyl Pyrrolidinone, N -Methyl Succinimide and N -Formyl Pyrrolidinone
    • Solignac, G.; Magneron, I.; Mellouki, A.; Muñoz, A.; Reviejo, M. M.; Wirtz, K. A Study of the Reaction of OH Radicals with N -Methyl Pyrrolidinone, N -Methyl Succinimide and N -Formyl Pyrrolidinone J. Atmos. Chem. 2006, 54, 89-102 10.1007/s10874-006-9017-y
    • (2006) J. Atmos. Chem. , vol.54 , pp. 89-102
    • Solignac, G.1    Magneron, I.2    Mellouki, A.3    Muñoz, A.4    Reviejo, M.M.5    Wirtz, K.6
  • 16
    • 84923862762 scopus 로고    scopus 로고
    • The Reactions of N -Methylformamide and N,N -Dimethylformamide with OH and their Photo-Oxidation under Atmospheric Conditions: Experimental and Theoretical Studies
    • Bunkan, A. J. C.; Hetzler, J.; Mikoviny, T.; Wisthaler, A.; Nielsen, C. J.; Olzmann, M. The Reactions of N -Methylformamide and N,N -Dimethylformamide with OH and their Photo-Oxidation under Atmospheric Conditions: Experimental and Theoretical Studies Phys. Chem. Chem. Phys. 2014, 17, 7046-7059 10.1039/C4CP05805D
    • (2014) Phys. Chem. Chem. Phys. , vol.17 , pp. 7046-7059
    • Bunkan, A.J.C.1    Hetzler, J.2    Mikoviny, T.3    Wisthaler, A.4    Nielsen, C.J.5    Olzmann, M.6
  • 17
    • 84929329291 scopus 로고    scopus 로고
    • Experimental and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric Amides with OH Radicals: Kinetics, Products, and Mechanisms
    • Borduas, N.; da Silva, G.; Murphy, J. G.; Abbatt, J. P. D. Experimental and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric Amides with OH Radicals: Kinetics, Products, and Mechanisms J. Phys. Chem. A 2015, 119, 4298-4308 10.1021/jp503759f
    • (2015) J. Phys. Chem. A , vol.119 , pp. 4298-4308
    • Borduas, N.1    Da Silva, G.2    Murphy, J.G.3    Abbatt, J.P.D.4
  • 18
    • 14344249872 scopus 로고    scopus 로고
    • Gas Phase UV Absorption Cross-Sections for a Series of Amides
    • Chakir, A.; Solignac, G.; Mellouki, A.; Daumont, D. Gas Phase UV Absorption Cross-Sections for a Series of Amides Chem. Phys. Lett. 2005, 404, 74-78 10.1016/j.cplett.2005.01.060
    • (2005) Chem. Phys. Lett. , vol.404 , pp. 74-78
    • Chakir, A.1    Solignac, G.2    Mellouki, A.3    Daumont, D.4
  • 20
    • 0003843990 scopus 로고    scopus 로고
    • Design and Technical Development of the European Photoreactor and First Experimental Results, Final Report of the EC-Project Contract ev5v-ct92-0059; Inst. Physical Chemistry
    • Becker, K. H. The European Photoreactor EUPHORE; Design and Technical Development of the European Photoreactor and First Experimental Results, Final Report of the EC-Project Contract ev5v-ct92-0059; Inst. Physical Chemistry: 1996.
    • (1996) The European Photoreactor EUPHORE
    • Becker, K.H.1
  • 22
    • 36749115629 scopus 로고
    • Parametrization of the Ion-Polar Molecule Collision Rate Constant by Trajectory Calculations
    • Su, T.; Chesnavich, W. J. Parametrization of the Ion-Polar Molecule Collision Rate Constant by Trajectory Calculations J. Chem. Phys. 1982, 76, 5183-5185 10.1063/1.442828
    • (1982) J. Chem. Phys. , vol.76 , pp. 5183-5185
    • Su, T.1    Chesnavich, W.J.2
  • 23
    • 84907806735 scopus 로고    scopus 로고
    • The Applicability of Proton Transfer Reaction-Mass Spectrometry (PTR-MS) for Determination of Isocyanic Acid (ICA) in Work Room Atmospheres
    • Jankowski, M. J.; Olsen, R.; Nielsen, C. J.; Thomassen, Y.; Molander, P. The Applicability of Proton Transfer Reaction-Mass Spectrometry (PTR-MS) for Determination of Isocyanic Acid (ICA) in Work Room Atmospheres Environ. Sci.: Processes Impacts 2014, 16, 2423-2431 10.1039/C4EM00363B
    • (2014) Environ. Sci.: Processes Impacts , vol.16 , pp. 2423-2431
    • Jankowski, M.J.1    Olsen, R.2    Nielsen, C.J.3    Thomassen, Y.4    Molander, P.5
  • 24
    • 79960573568 scopus 로고    scopus 로고
    • Development and Characterization of a High-Temperature Proton-Transfer-Reaction Mass Spectrometer (HT-PTR-MS)
    • Mikoviny, T.; Kaser, L.; Wisthaler, A. Development and Characterization of a High-Temperature Proton-Transfer-Reaction Mass Spectrometer (HT-PTR-MS) Atmos. Meas. Tech. 2010, 3, 537-544 10.5194/amt-3-537-2010
    • (2010) Atmos. Meas. Tech. , vol.3 , pp. 537-544
    • Mikoviny, T.1    Kaser, L.2    Wisthaler, A.3
  • 25
    • 0003065664 scopus 로고    scopus 로고
    • Synthetic Calibration and Quantitative Analysis of Gas-Phase FT-IR Spectra
    • Griffith, D. W. T. Synthetic Calibration and Quantitative Analysis of Gas-Phase FT-IR Spectra Appl. Spectrosc. 1996, 50, 59-70 10.1366/0003702963906627
    • (1996) Appl. Spectrosc. , vol.50 , pp. 59-70
    • Griffith, D.W.T.1
  • 27
    • 43049141516 scopus 로고    scopus 로고
    • 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
    • Zhao, Y.; Truhlar, D. G. 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 Theor. Chem. Acc. 2008, 120, 215-241 10.1007/s00214-007-0310-x
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 28
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
    • Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-23 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 29
    • 4143095330 scopus 로고
    • Electron-Affinities of the 1st-Row Atoms Revisited - Systematic Basis-Sets and Wave-Functions
    • Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron-Affinities of the 1st-Row Atoms Revisited-Systematic Basis-Sets and Wave-Functions J. Chem. Phys. 1992, 96, 6796-6806 10.1063/1.462569
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning, T.H.2    Harrison, R.J.3
  • 30
    • 37149036190 scopus 로고    scopus 로고
    • A Simple and Efficient CCSD(T)-F12 Approximation
    • Adler, T. B.; Knizia, G.; Werner, H. J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127 (22) 221106 10.1063/1.2817618
    • (2007) J. Chem. Phys. , vol.127 , Issue.22
    • Adler, T.B.1    Knizia, G.2    Werner, H.J.3
  • 31
    • 59949093519 scopus 로고    scopus 로고
    • Simplified CCSD(T)-F12 Methods: Theory and Benchmarks
    • Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130 (5) 054104 10.1063/1.3054300
    • (2009) J. Chem. Phys. , vol.130 , Issue.5
    • Knizia, G.1    Adler, T.B.2    Werner, H.-J.3
  • 33
    • 36449004448 scopus 로고
    • Parametrization of Kinetic Energy Dependences of Ion-Polar Molecule Collision Rate Constants by Trajectory Calculations
    • Su, T. Parametrization of Kinetic Energy Dependences of Ion-Polar Molecule Collision Rate Constants by Trajectory Calculations J. Chem. Phys. 1994, 100, 4703-4703 10.1063/1.466255
    • (1994) J. Chem. Phys. , vol.100 , pp. 4703
    • Su, T.1
  • 37
    • 84866870870 scopus 로고    scopus 로고
    • Mesmer: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
    • Glowacki, D. R.; Liang, C.-H.; Morley, C.; Pilling, M. J.; Robertson, S. H. Mesmer: An Open-Source Master Equation Solver for Multi-Energy Well Reactions J. Phys. Chem. A 2012, 116, 9545-9560 10.1021/jp3051033
    • (2012) J. Phys. Chem. A , vol.116 , pp. 9545-9560
    • Glowacki, D.R.1    Liang, C.-H.2    Morley, C.3    Pilling, M.J.4    Robertson, S.H.5
  • 38
  • 42
    • 67549099235 scopus 로고    scopus 로고
    • Atmospheric Chemistry of n -Butanol: Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOx
    • Hurley, M. D.; Wallington, T. J.; Laursen, L.; Javadi, M. S.; Nielsen, O. J.; Yamanaka, T.; Kawasaki, M. Atmospheric Chemistry of n -Butanol: Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOx J. Phys. Chem. A 2009, 113, 7011-7020 10.1021/jp810585c
    • (2009) J. Phys. Chem. A , vol.113 , pp. 7011-7020
    • Hurley, M.D.1    Wallington, T.J.2    Laursen, L.3    Javadi, M.S.4    Nielsen, O.J.5    Yamanaka, T.6    Kawasaki, M.7
  • 43
    • 33748545579 scopus 로고    scopus 로고
    • Evaluated Kinetic and Photochemical data for atmospheric chemistry: Volume II - Gas Phase Reactions of Organic Species
    • Atkinson, R.; Baulch, D. L.; Cox, R. A.; Crowley, J. N.; Hampson, R. F.; Hynes, R. G.; Jenkin, M. E.; Rossi, M. J.; Troe, J. Evaluated Kinetic and Photochemical data for atmospheric chemistry: Volume II-Gas Phase Reactions of Organic Species Atmos. Chem. Phys. 2006, 6, 3625-4055 10.5194/acp-6-3625-2006
    • (2006) Atmos. Chem. Phys. , vol.6 , pp. 3625-4055
    • Atkinson, R.1    Baulch, D.L.2    Cox, R.A.3    Crowley, J.N.4    Hampson, R.F.5    Hynes, R.G.6    Jenkin, M.E.7    Rossi, M.J.8    Troe, J.9
  • 44
    • 0032366914 scopus 로고    scopus 로고
    • Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
    • Hunter, E. P. L.; Lias, S. G. Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update J. Phys. Chem. Ref. Data 1998, 27, 413-656 10.1063/1.556018
    • (1998) J. Phys. Chem. Ref. Data , vol.27 , pp. 413-656
    • Hunter, E.P.L.1    Lias, S.G.2
  • 45
    • 0001261426 scopus 로고
    • Acidity, Basicity, and Ion/Molecule Reactions of Isocyanic Acid in the Gas Phase by Ion Cyclotron Resonance Spectroscopy
    • Wight, C. A.; Beauchamp, J. L. Acidity, Basicity, and Ion/Molecule Reactions of Isocyanic Acid in the Gas Phase by Ion Cyclotron Resonance Spectroscopy J. Phys. Chem. 1980, 84, 2503-2506 10.1021/j100457a004
    • (1980) J. Phys. Chem. , vol.84 , pp. 2503-2506
    • Wight, C.A.1    Beauchamp, J.L.2
  • 46
    • 0000540863 scopus 로고
    • Molecular Structure and Internal Motion of Formamide from Microwave Spectrum
    • Hirota, E.; Sugisaki, R.; Nielsen, C. J.; Sorensen, G. O. Molecular Structure and Internal Motion of Formamide from Microwave Spectrum J. Mol. Spectrosc. 1974, 49, 251-267 10.1016/0022-2852(74)90274-4
    • (1974) J. Mol. Spectrosc. , vol.49 , pp. 251-267
    • Hirota, E.1    Sugisaki, R.2    Nielsen, C.J.3    Sorensen, G.O.4
  • 48
    • 84990713479 scopus 로고
    • A diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods
    • Lee, T. J.; Taylor, P. R. A diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, 36, 199-207 10.1002/qua.560360824
    • (1989) Int. J. Quantum Chem. , vol.36 , pp. 199-207
    • Lee, T.J.1    Taylor, P.R.2
  • 49
    • 84873119961 scopus 로고    scopus 로고
    • G3X-K Theory: A Composite Theoretical Method for Thermochemical Kinetics
    • da Silva, G. G3X-K Theory: A Composite Theoretical Method for Thermochemical Kinetics Chem. Phys. Lett. 2013, 558, 109-113 10.1016/j.cplett.2012.12.045
    • (2013) Chem. Phys. Lett. , vol.558 , pp. 109-113
    • Da Silva, G.1
  • 50
    • 84878722551 scopus 로고    scopus 로고
    • Ambient Reaction Kinetics of Atmospheric Oxygenated Organics with the OH Radical: A Computational Methodology Study
    • Elm, J.; Jorgensen, S.; Bilde, M.; Mikkelsen, K. V. Ambient Reaction Kinetics of Atmospheric Oxygenated Organics with the OH Radical: A Computational Methodology Study Phys. Chem. Chem. Phys. 2013, 15, 9636-9645 10.1039/c3cp50192b
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 9636-9645
    • Elm, J.1    Jorgensen, S.2    Bilde, M.3    Mikkelsen, K.V.4
  • 53
    • 0018784186 scopus 로고
    • Tunneling Corrections to Unimolecular Rate Constants, with Application to Formaldehyde
    • Miller, W. H. Tunneling Corrections to Unimolecular Rate Constants, with Application to Formaldehyde J. Am. Chem. Soc. 1979, 101, 6810-6814 10.1021/ja00517a004
    • (1979) J. Am. Chem. Soc. , vol.101 , pp. 6810-6814
    • Miller, W.H.1
  • 54
    • 0001635433 scopus 로고
    • Infrared Study of the NH2 'Inversion' Vibration for Formamide in the Vapor Phase and in an Argon Matrix
    • King, S.-T. Infrared Study of the NH2 'Inversion' Vibration for Formamide in the Vapor Phase and in an Argon Matrix J. Phys. Chem. 1971, 75, 405-410 10.1021/j100673a019
    • (1971) J. Phys. Chem. , vol.75 , pp. 405-410
    • King, S.-T.1
  • 55
    • 0011158690 scopus 로고    scopus 로고
    • The High-Resolution FTIR Far-Infrared Spectrum of Formamide
    • McNaughton, D.; Evans, C. J.; Lane, S.; Nielsen, C. J. The High-Resolution FTIR Far-Infrared Spectrum of Formamide J. Mol. Spectrosc. 1999, 193, 104-117 10.1006/jmsp.1998.7709
    • (1999) J. Mol. Spectrosc. , vol.193 , pp. 104-117
    • McNaughton, D.1    Evans, C.J.2    Lane, S.3    Nielsen, C.J.4
  • 57
    • 0012154673 scopus 로고    scopus 로고
    • Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms
    • Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms J. Chem. Phys. 1998, 109, 7764-7776 10.1063/1.477422
    • (1998) J. Chem. Phys. , vol.109 , pp. 7764-7776
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Rassolov, V.4    Pople, J.A.5
  • 58
    • 84984351353 scopus 로고
    • Kinetics of Reactions of Oxygen-Atoms with Amines
    • Kirchner, K.; Merget, N.; Schmidt, C. Kinetics of Reactions of Oxygen-Atoms with Amines Chem. Ing. Tech. 1974, 46, 661-661 10.1002/cite.330461514
    • (1974) Chem. Ing. Tech. , vol.46 , pp. 661
    • Kirchner, K.1    Merget, N.2    Schmidt, C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.