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Volumn 120, Issue 27, 1998, Pages 6753-6757

Benzene oxidation in the troposphere. Theoretical investigation on the possible competition of three postulated reaction channels

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE;

EID: 0032527688     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja973956r     Document Type: Article
Times cited : (50)

References (43)
  • 1
    • 0001486283 scopus 로고    scopus 로고
    • Free Radicals in the Atmosphere: The Motor of Tropospheric Oxidation Processes
    • Minisci, F., Ed.; Kluwer Academic Publishers: Dordrecht, the Netherlands, Chapter 27
    • Becker, K. H.; Barnes, I.; Ruppert, L.; Wiesen, P. Free Radicals in the Atmosphere: the Motor of Tropospheric Oxidation Processes. In Free Radicals in Biology and Environment; Minisci, F., Ed.; Kluwer Academic Publishers: Dordrecht, the Netherlands, 1997, Chapter 27, pp 365-385 and references therein. Grosjean, D. Sci. Total Environ. 1991, 100, 367-414.
    • (1997) Free Radicals in Biology and Environment , pp. 365-385andreferencestherein
    • Becker, K.H.1    Barnes, I.2    Ruppert, L.3    Wiesen, P.4
  • 2
    • 0025919389 scopus 로고
    • Becker, K. H.; Barnes, I.; Ruppert, L.; Wiesen, P. Free Radicals in the Atmosphere: the Motor of Tropospheric Oxidation Processes. In Free Radicals in Biology and Environment; Minisci, F., Ed.; Kluwer Academic Publishers: Dordrecht, the Netherlands, 1997, Chapter 27, pp 365-385 and references therein. Grosjean, D. Sci. Total Environ. 1991, 100, 367-414.
    • (1991) Sci. Total Environ. , vol.100 , pp. 367-414
    • Grosjean, D.1
  • 4
    • 0003308733 scopus 로고
    • Reactions of Oxygen Species in the Atmosphere
    • Valentine, J. S., Foote, C. S., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic and Professional (Chapmann & Hall): New York, Chapter 7
    • Atkinson, R. Reactions of Oxygen Species in the Atmosphere. In Active Oxygen in Chemistry; Valentine, J. S., Foote, C. S., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic and Professional (Chapmann & Hall): New York, 1995; Chapter 7.
    • (1995) Active Oxygen in Chemistry
    • Atkinson, R.1
  • 15
    • 0000582695 scopus 로고
    • Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands, 1981; pp 129-159. Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676-3681. Schlegel, H. B.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1984, 80, 1976-1981. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
    • (1992) Chem. Phys. Lett. , vol.199 , pp. 557-560
    • Pople, J.A.1    Gill, P.M.W.2    Johnson, B.G.3
  • 16
    • 0002929062 scopus 로고
    • Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands
    • Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands, 1981; pp 129-159. Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676-3681. Schlegel, H. B.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1984, 80, 1976-1981. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
    • (1981) Computational Theoretical Organic Chemistry , pp. 129-159
    • Schlegel, H.B.1
  • 17
    • 36749111412 scopus 로고
    • Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands, 1981; pp 129-159. Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676-3681. Schlegel, H. B.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1984, 80, 1976-1981. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
    • (1982) J. Chem. Phys. , vol.77 , pp. 3676-3681
    • Schlegel, H.B.1
  • 18
    • 36549098657 scopus 로고
    • Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands, 1981; pp 129-159. Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676-3681. Schlegel, H. B.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1984, 80, 1976-1981. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
    • (1984) J. Chem. Phys. , vol.80 , pp. 1976-1981
    • Schlegel, H.B.1    Binkley, J.S.2    Pople, J.A.3
  • 19
    • 84986439201 scopus 로고
    • Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publishing Co.: Dordrecht, the Netherlands, 1981; pp 129-159. Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676-3681. Schlegel, H. B.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1984, 80, 1976-1981. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
    • (1982) J. Comput. Chem. , vol.3 , pp. 214-218
    • Schlegel, H.B.1
  • 20
    • 0003569570 scopus 로고
    • Oxford University Press: New York, Chapter 3.
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1989) Density Functional Theory of Atoms and Molecules
    • Parr, R.G.1    Yang, W.2
  • 21
    • 4243553426 scopus 로고
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 22
    • 0000721485 scopus 로고
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1989) ACS Symp. Ser. , vol.394 , pp. 165
    • Becke, A.D.1
  • 23
    • 0000582695 scopus 로고
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1992) Chem. Phys. Lett. , vol.199 , pp. 557-560
    • Pople, J.A.1    Gill, P.M.W.2    Johnson, B.G.3
  • 24
    • 0000189651 scopus 로고
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 25
    • 0345491105 scopus 로고
    • Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; Chapter 3. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100. Becke, A. D. ACS Symp. Ser. 1989, 394, 165. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557-560. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 27
    • 33748545144 scopus 로고
    • (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
    • (1973) Theor. Chim. Acta , vol.28 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2
  • 30
    • 36549095692 scopus 로고
    • Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154-2161. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527 and references therein.
    • (1989) J. Chem. Phys. , vol.90 , pp. 2154-2161
    • Gonzalez, C.1    Schlegel, H.B.2
  • 31
    • 33750614386 scopus 로고
    • and references therein
    • Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154-2161. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523-5527 and references therein.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5523-5527
    • Gonzalez, C.1    Schlegel, H.B.2
  • 32
    • 0001990757 scopus 로고
    • Yamanaka, S.; Kawakami, T.; Nagao K.; Yamaguchi, K. Chem. Phys. Lett. 1994, 231, 25-33. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537-542. See also: Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380-388.
    • (1994) Chem. Phys. Lett. , vol.231 , pp. 25-33
    • Yamanaka, S.1    Kawakami, T.2    Nagao, K.3    Yamaguchi, K.4
  • 33
    • 45449124752 scopus 로고
    • Yamanaka, S.; Kawakami, T.; Nagao K.; Yamaguchi, K. Chem. Phys. Lett. 1994, 231, 25-33. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537-542. See also: Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380-388.
    • (1988) Chem. Phys. Lett. , vol.149 , pp. 537-542
    • Yamaguchi, K.1    Jensen, F.2    Dorigo, A.3    Houk, K.N.4
  • 34
    • 0000753626 scopus 로고
    • Yamanaka, S.; Kawakami, T.; Nagao K.; Yamaguchi, K. Chem. Phys. Lett. 1994, 231, 25-33. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537-542. See also: Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380-388.
    • (1993) Chem. Phys. Lett. , vol.216 , pp. 380-388
    • Baker, J.1    Scheiner, A.2    Andzelm, J.3
  • 35
    • 0003422992 scopus 로고    scopus 로고
    • Gaussian, Inc.: Pittsburgh, PA
    • (a) Reaction enthalpies were computed as outlined in: Foresman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: Pittsburgh, PA, 1996; pp 166-168. (b) McQuarrie, D. A. Statistical Mechanics; Harper and Row: New York, 1976; Chapter 8.
    • (1996) Exploring Chemistry with Electronic Structure Methods , pp. 166-168
    • Foresman, J.B.1    Frisch, Æ.2
  • 36
    • 0003527976 scopus 로고
    • Harper and Row: New York, Chapter 8
    • (a) Reaction enthalpies were computed as outlined in: Foresman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: Pittsburgh, PA, 1996; pp 166-168. (b) McQuarrie, D. A. Statistical Mechanics; Harper and Row: New York, 1976; Chapter 8.
    • (1976) Statistical Mechanics
    • McQuarrie, D.A.1
  • 41
    • 33845373509 scopus 로고
    • Pan, X.-M.; Schuchmann, M. N.; von Sonntag, C. J. Chem. Soc., Perkin Trans. 2 1993, 1021-1028. Porter, N. A. Acc. Chem. Res. 1986, 19, 262-268.
    • (1986) Acc. Chem. Res. , vol.19 , pp. 262-268
    • Porter, N.A.1


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