메뉴 건너뛰기




Volumn 117, Issue 24, 2013, Pages 5106-5116

Theoretical studies on gas-phase reactions of sulfuric acid catalyzed hydrolysis of formaldehyde and formaldehyde with sulfuric acid and H 2SO4⋯H2O complex

Author keywords

[No Author keywords available]

Indexed keywords

ACID-CATALYZED HYDROLYSIS; CONVENTIONAL TRANSITION STATE THEORIES; GAS-PHASE REACTIONS; GASPHASE; HYDROLYSIS REACTION; QUANTUM CHEMICAL CALCULATIONS; THEORETICAL METHODS; THEORETICAL STUDY;

EID: 84879340182     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312844z     Document Type: Article
Times cited : (73)

References (110)
  • 3
    • 0020935365 scopus 로고
    • Formaldehyde (HCHO) Measurements in the Nonurban Atmosphere
    • Lowe, D. C.; Schmidt, U. Formaldehyde (HCHO) Measurements in the Nonurban Atmosphere J. Geophys. Res. 1983, 88, 10844-10858
    • (1983) J. Geophys. Res. , vol.88 , pp. 10844-10858
    • Lowe, D.C.1    Schmidt, U.2
  • 6
    • 0037289719 scopus 로고    scopus 로고
    • The Chemical Processing of Gas-Phase Carbonyl Compounds by Sulfuric Acid Aerosols: 2,4-Pentanedione
    • NozieÌ€re, B.; Riemer, D. D. The Chemical Processing of Gas-Phase Carbonyl Compounds by Sulfuric Acid Aerosols: 2,4-Pentanedione Atmos. Environ. 2003, 37, 841-851
    • (2003) Atmos. Environ. , vol.37 , pp. 841-851
    • Nozieìre, B.1    Riemer, D.D.2
  • 7
    • 5544286783 scopus 로고    scopus 로고
    • Heterogeneous Interaction of Formaldehyde with Cold Sulfuric Acid: Implications for the Upper Troposphere and Lower Stratosphere
    • Iraci, L. T.; Tolbert, M. A. Heterogeneous Interaction of Formaldehyde with Cold Sulfuric Acid: Implications for the Upper Troposphere and Lower Stratosphere J. Geophys. Res. 1997, 102, 16099-16107
    • (1997) J. Geophys. Res. , vol.102 , pp. 16099-16107
    • Iraci, L.T.1    Tolbert, M.A.2
  • 9
    • 79251485658 scopus 로고    scopus 로고
    • Thermodynamics of the Formaldehyde-Water and Formaldehyde-Ice Systems for Atmospheric Applications
    • Barret, M.; Houdier, S.; Domine, F. Thermodynamics of the Formaldehyde-Water and Formaldehyde-Ice Systems for Atmospheric Applications J. Phys. Chem. A 2011, 115, 307-317
    • (2011) J. Phys. Chem. A , vol.115 , pp. 307-317
    • Barret, M.1    Houdier, S.2    Domine, F.3
  • 11
    • 31344465456 scopus 로고    scopus 로고
    • Chamber Studies of Secondary Organic Aerosol Growth by Reactive Uptake of Simple Carbonyl Compounds
    • Kroll, J. H.; Ng, N. L.; Murphy, S. M.; Varutbangkul, V.; Flagan, R. C.; Seinfeld, J. H. Chamber Studies of Secondary Organic Aerosol Growth by Reactive Uptake of Simple Carbonyl Compounds J. Geophys. Res. 2005, 110, D23207
    • (2005) J. Geophys. Res. , vol.110 , pp. 23207
    • Kroll, J.H.1    Ng, N.L.2    Murphy, S.M.3    Varutbangkul, V.4    Flagan, R.C.5    Seinfeld, J.H.6
  • 14
    • 0030174771 scopus 로고    scopus 로고
    • Sources and Sinks of Formaldehyde and Acetaldehyde: An Analysis of Denver's Ambient Concentration Data
    • Anderson, L. G.; Lanning, J. A.; Barrell, R.; Miyagishima, J.; Jones, R. H.; Wolfe, P. Sources and Sinks of Formaldehyde and Acetaldehyde: An Analysis of Denver's Ambient Concentration Data Atmos. Environ. 1996, 30, 2113-2123
    • (1996) Atmos. Environ. , vol.30 , pp. 2113-2123
    • Anderson, L.G.1    Lanning, J.A.2    Barrell, R.3    Miyagishima, J.4    Jones, R.H.5    Wolfe, P.6
  • 18
    • 33646778820 scopus 로고    scopus 로고
    • Investigation of Air-Water Exchange of Formaldehyde Using the Water Surface Sampler: Flux Enhancement Due to Chemical Reaction
    • Seyfioglu, R.; Odabasi, M. Investigation of Air-Water Exchange of Formaldehyde Using the Water Surface Sampler: Flux Enhancement Due to Chemical Reaction Atmos. Environ. 2006, 40, 3503-3512
    • (2006) Atmos. Environ. , vol.40 , pp. 3503-3512
    • Seyfioglu, R.1    Odabasi, M.2
  • 19
    • 84962449911 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute-Solvent Interaction Energy Components
    • Arroyo, S.; Sansón, J. A.; Hidalgo, A. Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute-Solvent Interaction Energy Components J. Phys. Chem. A 2007, 111, 339-344
    • (2007) J. Phys. Chem. A , vol.111 , pp. 339-344
    • Arroyo, S.1    Sansón, J.A.2    Hidalgo, A.3
  • 22
    • 38349113160 scopus 로고    scopus 로고
    • Ice Mixtures Formed by Simultaneous Condensation of Formaldehyde and Water: An in Situ Study by Micro-Raman Scattering
    • Chazallon, B.; Oancea, A.; Capoen, B.; Focsa, C. Ice Mixtures Formed by Simultaneous Condensation of Formaldehyde and Water: An in Situ Study by Micro-Raman Scattering Phys. Chem. Chem. Phys. 2008, 10, 702-712
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 702-712
    • Chazallon, B.1    Oancea, A.2    Capoen, B.3    Focsa, C.4
  • 24
    • 84864117122 scopus 로고    scopus 로고
    • FMO-MD Simulations on the Hydration of Formaldehyde in Water Solution with Constraint Dynamics
    • Sato, M.; Yamataka, H.; Komeiji, Y.; Mochizuki, Y. FMO-MD Simulations on the Hydration of Formaldehyde in Water Solution with Constraint Dynamics Chem.-Eur. J 2012, 18, 9714-9721
    • (2012) Chem. - Eur. J , vol.18 , pp. 9714-9721
    • Sato, M.1    Yamataka, H.2    Komeiji, Y.3    Mochizuki, Y.4
  • 25
    • 0032127531 scopus 로고    scopus 로고
    • Ab Initio Molecular Dynamics Study of the Reaction of Water with Formaldehyde in Sulfuric Acid Solution
    • Meijer, E. J.; Sprik, M. Ab Initio Molecular Dynamics Study of the Reaction of Water with Formaldehyde in Sulfuric Acid Solution J. Am. Chem. Soc. 1998, 120, 6345-6355
    • (1998) J. Am. Chem. Soc. , vol.120 , pp. 6345-6355
    • Meijer, E.J.1    Sprik, M.2
  • 26
    • 0001710855 scopus 로고
    • Hydration of the Carbonyl Group. A Theoretical Study of the Cooperative Mechanism
    • Wolfe, S.; Kim, C.-K.; Yang, K.; Weinberg, N.; Shi, Z. Hydration of the Carbonyl Group. A Theoretical Study of the Cooperative Mechanism J. Am. Chem. Soc. 1995, 117, 4240-4260
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 4240-4260
    • Wolfe, S.1    Kim, C.-K.2    Yang, K.3    Weinberg, N.4    Shi, Z.5
  • 29
    • 80055016106 scopus 로고    scopus 로고
    • 3 in the Gas Phase: A Barrierless Mechanism for Sulfuric Acid Production of Potential Atmospheric Importance
    • 3 in the Gas Phase: A Barrierless Mechanism for Sulfuric Acid Production of Potential Atmospheric Importance J. Am. Chem. Soc. 2011, 133, 17444-17453
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 17444-17453
    • Hazra, M.K.1    Sinha, A.2
  • 30
    • 79951839893 scopus 로고    scopus 로고
    • The Isomerization of Methoxy Radical: Intramolecular Hydrogen Atom Transfer Mediated through Acid Catalysis
    • Buszek, R. J.; Sinha, A.; Francisco, J. S. The Isomerization of Methoxy Radical: Intramolecular Hydrogen Atom Transfer Mediated through Acid Catalysis J. Am. Chem. Soc. 2011, 133, 2013-2015
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 2013-2015
    • Buszek, R.J.1    Sinha, A.2    Francisco, J.S.3
  • 31
    • 77957562063 scopus 로고    scopus 로고
    • Carboxylic Acid Catalyzed Keto-Enol Tautomerizations in the Gas Phase
    • da Silva, G. Carboxylic Acid Catalyzed Keto-Enol Tautomerizations in the Gas Phase Angew. Chem., Int. Ed. 2010, 49, 7523-7525
    • (2010) Angew. Chem., Int. Ed. , vol.49 , pp. 7523-7525
    • Da Silva, G.1
  • 34
    • 79960543732 scopus 로고    scopus 로고
    • Perspective: Water Cluster Mediated Atmospheric Chemistry
    • Vaida, V. Perspective: Water Cluster Mediated Atmospheric Chemistry J. Chem. Phys. 2011, 135, 020901-020908
    • (2011) J. Chem. Phys. , vol.135 , pp. 020901-020908
    • Vaida, V.1
  • 36
    • 58549115295 scopus 로고    scopus 로고
    • Water-Catalyzed Gas-Phase Reaction of Formic Acid with Hydroxyl Radical: A Computational Investigation
    • Luo, Y.; Maeda, S.; Ohno, K. Water-Catalyzed Gas-Phase Reaction of Formic Acid with Hydroxyl Radical: A Computational Investigation Chem. Phys. Lett. 2009, 469, 57-61
    • (2009) Chem. Phys. Lett. , vol.469 , pp. 57-61
    • Luo, Y.1    Maeda, S.2    Ohno, K.3
  • 37
    • 77958484259 scopus 로고    scopus 로고
    • Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?
    • Iuga, C.; Alvarez-Idaboy, J. R.; Reyes, L.; Vivier-Bunge, A. Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions? J. Phys. Chem. Lett. 2010, 1, 3112-3115
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3112-3115
    • Iuga, C.1    Alvarez-Idaboy, J.R.2    Reyes, L.3    Vivier-Bunge, A.4
  • 38
    • 77950677472 scopus 로고    scopus 로고
    • Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and Its Oxidation Products
    • Jørgensen, S.; Kjaergaard, H. G. Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and Its Oxidation Products J. Phys. Chem. A 2010, 114, 4857-4863
    • (2010) J. Phys. Chem. A , vol.114 , pp. 4857-4863
    • Jørgensen, S.1    Kjaergaard, H.G.2
  • 39
    • 73349143997 scopus 로고    scopus 로고
    • Different Catalytic Effects of a Single Water Molecule: The Gas-Phase Reaction of Formic Acid with Hydroxyl Radical in Water Vapor
    • Anglada, J. M.; Gonzalez, J. Different Catalytic Effects of a Single Water Molecule: The Gas-Phase Reaction of Formic Acid with Hydroxyl Radical in Water Vapor ChemPhysChem 2009, 10, 3034-3045
    • (2009) ChemPhysChem , vol.10 , pp. 3034-3045
    • Anglada, J.M.1    Gonzalez, J.2
  • 40
    • 65749115272 scopus 로고    scopus 로고
    • 3OH with Water: A Radical-Catalyzed Mechanism
    • 3OH with Water: A Radical-Catalyzed Mechanism J. Phys. Chem. A 2009, 113, 5333-5337
    • (2009) J. Phys. Chem. A , vol.113 , pp. 5333-5337
    • Buszek, R.J.1    Francisco, J.S.2
  • 43
    • 77952148801 scopus 로고    scopus 로고
    • Water Complexes of Important Air Pollutants: Geometries, Complexation Energies, Concentrations, Infrared Spectra, and Intrinsic Reactivity
    • Galano, A.; Narciso-Lopez, M.; Francisco-Marquez, M. Water Complexes of Important Air Pollutants: Geometries, Complexation Energies, Concentrations, Infrared Spectra, and Intrinsic Reactivity J. Phys. Chem. A 2010, 114, 5796-5809
    • (2010) J. Phys. Chem. A , vol.114 , pp. 5796-5809
    • Galano, A.1    Narciso-Lopez, M.2    Francisco-Marquez, M.3
  • 44
    • 78649634277 scopus 로고    scopus 로고
    • Single Water-Molecule Catalysis in the Glyoxal + OH Reaction under Tropospheric Conditions: Fact or Fiction? A Quantum Chemistry and Pseudo-Second Order Computational Kinetic Study
    • Iuga, C.; Alvarez-Idaboy, J. R.; Vivier-Bunge, A. Single Water-Molecule Catalysis in the Glyoxal + OH Reaction under Tropospheric Conditions: Fact or Fiction? A Quantum Chemistry and Pseudo-Second Order Computational Kinetic Study Chem. Phys. Lett. 2010, 501, 11-15
    • (2010) Chem. Phys. Lett. , vol.501 , pp. 11-15
    • Iuga, C.1    Alvarez-Idaboy, J.R.2    Vivier-Bunge, A.3
  • 45
    • 77956156824 scopus 로고    scopus 로고
    • Gas Phase Reaction of Nitric Acid with Hydroxyl Radical without and with Water. A Theoretical Investigation
    • Gonzalez, J.; Anglada, J. M. Gas Phase Reaction of Nitric Acid with Hydroxyl Radical without and with Water. A Theoretical Investigation J. Phys. Chem. A 2010, 114, 9151-9162
    • (2010) J. Phys. Chem. A , vol.114 , pp. 9151-9162
    • Gonzalez, J.1    Anglada, J.M.2
  • 46
    • 79955471477 scopus 로고    scopus 로고
    • On the Possible Catalytic Role of a Single Water Molecule in the Acetone + OH Gas Phase Reaction: A Theoretical Pseudo-Second-Order Kinetics Study
    • Iuga, C.; Alvarez-Idaboy, J. R.; Vivier-Bunge, A. On the Possible Catalytic Role of a Single Water Molecule in the Acetone + OH Gas Phase Reaction: A Theoretical Pseudo-Second-Order Kinetics Study Theor. Chem. Acc. 2011, 129, 209-217
    • (2011) Theor. Chem. Acc. , vol.129 , pp. 209-217
    • Iuga, C.1    Alvarez-Idaboy, J.R.2    Vivier-Bunge, A.3
  • 48
    • 77956164066 scopus 로고    scopus 로고
    • Role of Water Complexes in the Reaction of Propionaldehyde with OH Radicals
    • Vöhringer-Martinez, E.; Tellbach, E.; Liessmann, M.; Abel, B. Role of Water Complexes in the Reaction of Propionaldehyde with OH Radicals J. Phys. Chem. A 2010, 114, 9720-9724
    • (2010) J. Phys. Chem. A , vol.114 , pp. 9720-9724
    • Vöhringer-Martinez, E.1    Tellbach, E.2    Liessmann, M.3    Abel, B.4
  • 49
    • 79952014899 scopus 로고    scopus 로고
    • Theoretical Study on the Gas Phase Reaction of Sulfuric Acid with Hydroxyl Radical in the Presence of Water
    • Long, B.; Zhang, W.-J.; Tan, X.-F.; Long, Z.-W.; Wang, Y.-B.; Ren, D.-S. Theoretical Study on the Gas Phase Reaction of Sulfuric Acid with Hydroxyl Radical in the Presence of Water J. Phys. Chem. A 2011, 115, 1350-1357
    • (2011) J. Phys. Chem. A , vol.115 , pp. 1350-1357
    • Long, B.1    Zhang, W.-J.2    Tan, X.-F.3    Long, Z.-W.4    Wang, Y.-B.5    Ren, D.-S.6
  • 50
    • 77955659626 scopus 로고    scopus 로고
    • Theoretical Study on the Water-Catalyzed Reaction of Glyoxal with OH Radical
    • Long, B.; Tan, X.-F.; Ren, D.-S.; Zhang, W.-J. Theoretical Study on the Water-Catalyzed Reaction of Glyoxal with OH Radical J. Mol. Struct. 2010, 956, 44-49
    • (2010) J. Mol. Struct. , vol.956 , pp. 44-49
    • Long, B.1    Tan, X.-F.2    Ren, D.-S.3    Zhang, W.-J.4
  • 51
    • 84855178382 scopus 로고    scopus 로고
    • The Gas Phase Reaction of Carbonyl Oxide with Hydroxyl Radical in Presence of Water Vapor. A Theoretical Study on the Reaction Mechanism
    • Mansergas, A.; González, J.; Ruiz-López, M.; Anglada, J. M. The Gas Phase Reaction of Carbonyl Oxide with Hydroxyl Radical in Presence of Water Vapor. A Theoretical Study on the Reaction Mechanism Comput. Theor. Chem. 2011, 965, 313-320
    • (2011) Comput. Theor. Chem. , vol.965 , pp. 313-320
    • Mansergas, A.1    González, J.2    Ruiz-López, M.3    Anglada, J.M.4
  • 52
    • 84860475634 scopus 로고    scopus 로고
    • Will Water Act as a Photocatalyst for Cluster Phase Chemical Reactions? Vibrational Overtone-Induced Dehydration Reaction of Methanediol
    • Kramer, Z. C.; Takahashi, K.; Vaida, V.; Skodje, R. T. Will Water Act as a Photocatalyst for Cluster Phase Chemical Reactions? Vibrational Overtone-Induced Dehydration Reaction of Methanediol J. Chem. Phys. 2012, 136, 164302-164309
    • (2012) J. Chem. Phys. , vol.136 , pp. 164302-164309
    • Kramer, Z.C.1    Takahashi, K.2    Vaida, V.3    Skodje, R.T.4
  • 59
    • 84867374776 scopus 로고    scopus 로고
    • Theoretical Studies of Atmospheric Reaction Mechanisms in the Troposphere
    • Vereecken, L.; Francisco, J. S. Theoretical Studies of Atmospheric Reaction Mechanisms in the Troposphere Chem. Soc. Rev. 2012, 41, 6259-6293
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 6259-6293
    • Vereecken, L.1    Francisco, J.S.2
  • 61
    • 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. 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
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.2
  • 62
    • 26844534384 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions
    • Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions J. Chem. Phys. 1980, 72, 650-654
    • (1980) J. Chem. Phys. , vol.72 , pp. 650-654
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 63
    • 33645949559 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second-Row Elements
    • Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second-Row Elements J. Chem. Phys. 1982, 77, 3654-3665
    • (1982) J. Chem. Phys. , vol.77 , pp. 3654-3665
    • Francl, M.M.1    Pietro, W.J.2    Hehre, W.J.3    Binkley, J.S.4    Gordon, M.S.5    Defrees, D.J.6    Pople, J.A.7
  • 64
    • 84862234026 scopus 로고    scopus 로고
    • Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters
    • Elm, J.; Bilde, M.; Mikkelsen, K. V. Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters J. Chem. Theory Comput. 2012, 8, 2071-2077
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2071-2077
    • Elm, J.1    Bilde, M.2    Mikkelsen, K.V.3
  • 65
    • 33751044609 scopus 로고
    • The Path of Chemical Reactions: The IRC Approach
    • Fukui, K. The Path of Chemical Reactions: the IRC Approach Acc. Chem. Res. 1981, 14, 363-368
    • (1981) Acc. Chem. Res. , vol.14 , pp. 363-368
    • Fukui, K.1
  • 67
    • 0000122016 scopus 로고
    • A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples
    • Purvis Iii, G. D.; Bartlett, R. J. A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
    • (1982) J. Chem. Phys. , vol.76 , pp. 1910-1918
    • Purvis III, G.D.1    Bartlett, R.J.2
  • 68
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen
    • Dunning, J. T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning, J.T.H.1
  • 69
    • 4143095330 scopus 로고
    • Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
    • Kendall, R. A.; Dunning, J. T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning, J.T.H.2    Harrison, R.J.3
  • 70
    • 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, 23, 199-207
    • (1989) Int. J. Quantum Chem. , vol.23 , pp. 199-207
    • Lee, T.J.1    Taylor, P.R.2
  • 72
    • 37049147605 scopus 로고
    • Some Applications of the Transition State Method to the Calculation of Reaction Velocities, Especially in Solution
    • Evans, M. G.; Polanyi, M. Some Applications of the Transition State Method to the Calculation of Reaction Velocities, Especially in Solution Trans. Faraday Soc. 1935, 31, 875-894
    • (1935) Trans. Faraday Soc. , vol.31 , pp. 875-894
    • Evans, M.G.1    Polanyi, M.2
  • 73
    • 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
  • 74
    • 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
  • 75
    • 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
  • 76
    • 0034685523 scopus 로고    scopus 로고
    • A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition to Substituted Ethenes
    • Alvarez-Idaboy, J. R.; Mora-Diez, N.; Vivier-Bunge, A. A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition To Substituted Ethenes J. Am. Chem. Soc. 2000, 122, 3715-3720
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 3715-3720
    • Alvarez-Idaboy, J.R.1    Mora-Diez, N.2    Vivier-Bunge, A.3
  • 78
    • 0003671063 scopus 로고    scopus 로고
    • version 1.0; University of Utah: Salt Lake City, UT
    • Zhang, S. E.; Truong, T. N. VKLab, version 1.0; University of Utah: Salt Lake City, UT, 2001.
    • (2001) VKLab
    • Zhang, S.E.1    Truong, T.N.2
  • 79
    • 0000393389 scopus 로고    scopus 로고
    • TheRate: Program for Ab Initio Direct Dynamics Calculations of Thermal and Vibrational-State-Selected Rate Constants
    • Duncan, W. T.; Bell, R. L.; Truong, T. N. TheRate: Program for Ab Initio Direct Dynamics Calculations of Thermal and Vibrational-State-Selected Rate Constants J. Comput. Chem. 1998, 19, 1039-1052
    • (1998) J. Comput. Chem. , vol.19 , pp. 1039-1052
    • Duncan, W.T.1    Bell, R.L.2    Truong, T.N.3
  • 80
    • 34548559273 scopus 로고    scopus 로고
    • Blue-Shifted A-H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters
    • Karpfen, A.; Kryachko, E. S. Blue-Shifted A-H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters J. Phys. Chem. A 2007, 111, 8177-8187
    • (2007) J. Phys. Chem. A , vol.111 , pp. 8177-8187
    • Karpfen, A.1    Kryachko, E.S.2
  • 82
    • 0000854814 scopus 로고
    • Theoretical Study of Hydrogen-Bonded Formaldehyde-Water Complexes
    • Dimitrova, Y.; Peyerimhoff, S. D. Theoretical Study of Hydrogen-Bonded Formaldehyde-Water Complexes J. Phys. Chem. 1993, 97, 12731-12736
    • (1993) J. Phys. Chem. , vol.97 , pp. 12731-12736
    • Dimitrova, Y.1    Peyerimhoff, S.D.2
  • 85
    • 0001886775 scopus 로고
    • Infrared Spectrum of the Water Formaldehyde Complex in Solid Argon and Solid Nitrogen
    • Nelander, B. Infrared Spectrum of the Water Formaldehyde Complex in Solid Argon and Solid Nitrogen J. Chem. Phys. 1980, 72, 77-84
    • (1980) J. Chem. Phys. , vol.72 , pp. 77-84
    • Nelander, B.1
  • 86
    • 0001448719 scopus 로고
    • A Matrix Isolation Study of the Water-Formaldehyde Complex. The Far-Infrared Region
    • Nelander, B. A Matrix Isolation Study of the Water-Formaldehyde Complex. The Far-Infrared Region Chem. Phys. 1992, 159, 281-287
    • (1992) Chem. Phys. , vol.159 , pp. 281-287
    • Nelander, B.1
  • 87
    • 84962449911 scopus 로고    scopus 로고
    • Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute-Solvent Interaction Energy Components
    • Arroyo, S. T.; Martín, J. A. S.; García, A. H. Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute-Solvent Interaction Energy Components J. Phys. Chem. A 2006, 111, 339-344
    • (2006) J. Phys. Chem. A , vol.111 , pp. 339-344
    • Arroyo, S.T.1    Martín, J.A.S.2    García, A.H.3
  • 89
    • 84871582944 scopus 로고    scopus 로고
    • Sulfuric Acid as Autocatalyst in the Formation of Sulfuric Acid
    • Torrent-Sucarrat, M.; Francisco, J. S.; Anglada, J. M. Sulfuric Acid as Autocatalyst in the Formation of Sulfuric Acid J. Am. Chem. Soc. 2012, 134, 20632-20644
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 20632-20644
    • Torrent-Sucarrat, M.1    Francisco, J.S.2    Anglada, J.M.3
  • 90
    • 67651165403 scopus 로고    scopus 로고
    • Explicitly Correlated Intermolecular Distances and Interaction Energies of Hydrogen Bonded Complexes
    • Lane, J. R.; Kjaergaard, H. G. Explicitly Correlated Intermolecular Distances and Interaction Energies of Hydrogen Bonded Complexes J. Chem. Phys. 2009, 131, 034307
    • (2009) J. Chem. Phys. , vol.131 , pp. 034307
    • Lane, J.R.1    Kjaergaard, H.G.2
  • 92
    • 1542276751 scopus 로고    scopus 로고
    • Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry
    • Dunn, M. E.; Pokon, E. K.; Shields, G. C. Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry J. Am. Chem. Soc. 2004, 126, 2647-2653
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 2647-2653
    • Dunn, M.E.1    Pokon, E.K.2    Shields, G.C.3
  • 93
    • 65249084498 scopus 로고    scopus 로고
    • Accurate Ab Initio and "hybrid" Potential Energy Surfaces, Intramolecular Vibrational Energies, and Classical ir Spectrum of the Water Dimer
    • Shank, A.; Wang, Y.; Kaledin, A.; Braams, B. J.; Bowman, J. M. Accurate Ab Initio and "Hybrid" Potential Energy Surfaces, Intramolecular Vibrational Energies, and Classical ir Spectrum of the Water Dimer J. Chem. Phys. 2009, 130, 144314-144311
    • (2009) J. Chem. Phys. , vol.130 , pp. 144314-144311
    • Shank, A.1    Wang, Y.2    Kaledin, A.3    Braams, B.J.4    Bowman, J.M.5
  • 95
    • 84872159022 scopus 로고    scopus 로고
    • CCSDTQ Optimized Geometry of Water Dimer
    • Lane, J. R. CCSDTQ Optimized Geometry of Water Dimer J. Chem. Theory. Comput. 2013, 9, 316-323
    • (2013) J. Chem. Theory. Comput. , vol.9 , pp. 316-323
    • Lane, J.R.1
  • 96
    • 0037039330 scopus 로고    scopus 로고
    • Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses
    • Tschumper, G. S.; Leininger, M. L.; Hoffman, B. C.; Valeev, E. F.; Schaefer, H. F.; Quack, M. Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses J. Chem. Phys. 2002, 116, 690-701
    • (2002) J. Chem. Phys. , vol.116 , pp. 690-701
    • Tschumper, G.S.1    Leininger, M.L.2    Hoffman, B.C.3    Valeev, E.F.4    Schaefer, H.F.5    Quack, M.6
  • 97
  • 99
    • 84946449387 scopus 로고
    • An Infrared Study of Water Vapour in the Temperature Range 573-723 K. Dimerization Enthalpy and Absorption Intensities for Monomer and Dimer
    • Bondarenko, G. V.; Gorbaty, Y. E. An Infrared Study of Water Vapour in the Temperature Range 573-723 K. Dimerization Enthalpy and Absorption Intensities for Monomer and Dimer Mol. Phys. 1991, 74, 639-647
    • (1991) Mol. Phys. , vol.74 , pp. 639-647
    • Bondarenko, G.V.1    Gorbaty, Y.E.2
  • 100
    • 0347949904 scopus 로고    scopus 로고
    • Near-Infrared Spectroscopic Study of Water at High Temperatures and Pressures
    • Jin, Y.; Ikawa, S.-I. Near-Infrared Spectroscopic Study of Water at High Temperatures and Pressures J. Chem. Phys. 2003, 119, 12432-12438
    • (2003) J. Chem. Phys. , vol.119 , pp. 12432-12438
    • Jin, Y.1    Ikawa, S.-I.2
  • 102
    • 0031549625 scopus 로고    scopus 로고
    • How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide?
    • Nguyen, M. T.; Raspoet, G.; Vanquickenborne, L. G.; Van Duijnen, P. T. How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide? J. Phys. Chem. A 1997, 101, 7379-7388
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7379-7388
    • Nguyen, M.T.1    Raspoet, G.2    Vanquickenborne, L.G.3    Van Duijnen, P.T.4
  • 103
    • 79953022616 scopus 로고    scopus 로고
    • + Ion as an Intermediate Modulated by the Surrounding Water Molecules
    • + Ion as an Intermediate Modulated by the Surrounding Water Molecules Angew. Chem., Int. Ed. 2011, 50, 3266-3270
    • (2011) Angew. Chem., Int. Ed. , vol.50 , pp. 3266-3270
    • Wang, B.1    Cao, Z.2
  • 104
    • 26444519205 scopus 로고    scopus 로고
    • Sequential Proton Transfer Through Water Bridges in Acid-Base Reactions
    • Mohammed, O. F.; Pines, D.; Dreyer, J.; Pines, E.; Nibbering, E. T. J. Sequential Proton Transfer Through Water Bridges in Acid-Base Reactions Science 2005, 310, 83-86
    • (2005) Science , vol.310 , pp. 83-86
    • Mohammed, O.F.1    Pines, D.2    Dreyer, J.3    Pines, E.4    Nibbering, E.T.J.5
  • 105
    • 84879367991 scopus 로고    scopus 로고
    • The Mechanism of Acid-catalyzed Decarboxylation of Pyrrole-2-Carboxylic Aacid: Insights from Cluster-Continuum Model Calculations
    • 10.1142/S021963361350017X
    • Liang, J.; Wang, B.; Cao, Z. The Mechanism of Acid-catalyzed Decarboxylation of Pyrrole-2-Carboxylic Aacid: Insights from Cluster-Continuum Model Calculations J. Theor. Comput. Chem. 2013, 10.1142/S021963361350017X
    • (2013) J. Theor. Comput. Chem.
    • Liang, J.1    Wang, B.2    Cao, Z.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.