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Volumn 106, Issue 17, 2002, Pages 4411-4422

Oxidative degradation of benzene in the troposphere. Theoretical mechanistic study of the formation of unsaturated dialdehydes and dialdehyde epoxides

Author keywords

[No Author keywords available]

Indexed keywords

DIALDEHYDE EPOXIDES; OXIDATIVE DEGRADATION; UNSATURATED DIALDEHYDES;

EID: 0037007803     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp015619h     Document Type: Article
Times cited : (47)

References (65)
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    • Becker, K. H.; Barnes, L.; 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: Norwell, MA, 1997; Chapter 27, pp 365-385 and references therein.
    • (1997) Free Radicals in Biology and Environment , pp. 365-385
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  • 2
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    • Degradation of atmospheric pollutants by tropospheric free radical reactions
    • Minisci, F., Ed.; Kluwer Academic Publishers: Norwell, MA; Chapter 28
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    • (1997) Free Radicals in Biology and Environment , pp. 387-408
    • Güsten, H.1
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    • 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; Ch. 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; Ch. 7.
    • (1995) Active Oxygen in Chemistry
    • Atkinson, R.1
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    • Exploration of selected pathways for metabolic oxidative ring opening of benzene based on estimates of molecular energetics
    • Valentine, J. S., Foote, C. S., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic and Professional, Chapmann & Hall: New York; Ch. 8
    • Greenberg, A. Exploration of Selected Pathways for Metabolic Oxidative Ring Opening of Benzene Based on Estimates of Molecular Energetics. In Active Oxygen in Biochemistry; Valentine, J. S., Foote, C. S., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic and Professional, Chapmann & Hall: New York, 1995; pp 413-417, Ch. 8.
    • (1995) Active Oxygen in Biochemistry , pp. 413-417
    • Greenberg, A.1
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    • note
    • A large part of the results discussed in this paper were collected within the "Tesi di Laurea" work by F.M. (University of Torino, july 2000). Some preliminary results have been reported by G.T. at the joint workshop of the Deutsche Bundesstiftung Umwelt, Società Chimica Italiana, and Gesellschaft Deutscher Chemiker on Atmospheric Diagnostics and Tropospheric Chemistry, held in St. Marienthal, Germany, June, 2000.
  • 30
    • 0002929062 scopus 로고
    • Csizsmadia, I. G., Daudel, Eds.; Reidel Publ. Co.: Dordrecht, The Netherlands
    • Schlegel, H. B. In Computational Theoretical Organic Chemistry; Csizsmadia, I. G., Daudel, Eds.; Reidel Publ. Co.: Dordrecht, The Netherlands, 1981; p.129-159.
    • (1981) Computational Theoretical Organic Chemistry , pp. 129-159
    • Schlegel, H.B.1
  • 41
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    • note
    • This theory level was tested on a model reaction and compared with more expensive ab initio methods: Ghigo, G.; Tonachini, G. J. Chem. Phys. 1999, 109, 7298-7304. It appeared to be a rather good compromise between reliability and feasibility in studying the degradation of aromatics and was then used in refs 16 and 17. This approach is based on a popular hybrid exchange-correlation functional, made up by the three term exchange functional propounded by Becke, B3 (ref 28b-d), and by the correlation functional of Lee, Yang, and Parr, LYP (ref 28f). It has encountered widespread success because of its rather satisfactory performances. See for instance ref 28g, p 189.
    • (1999) J. Chem. Phys. , vol.109 , pp. 7298-7304
    • Ghigo, G.1    Tonachini, G.2
  • 49
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    • (in which some drawbacks of the projection procedures are discussed, that can suggest not to use them)
    • For discussions concerning the effect of spin projection on the performances of DFT methods, see: Wittbordt, J. M.; Schlegel, H. B. J. Chem. Phys. 1996, 105, 6574-6577 (in which some drawbacks of the projection procedures are discussed, that can suggest not to use them).
    • (1996) J. Chem. Phys. , vol.105 , pp. 6574-6577
    • Wittbordt, J.M.1    Schlegel, H.B.2
  • 61
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    • note
    • 2 addition to XXVIII discussed in section 6 (Scheme 6).
  • 63
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    • note
    • MolMol 2.4. A graphic program developed by the Institut für Molekular-Biologie und Biophysik, EHT Zurich Spectrospin AG, Faellenden, Switzerland. Koradi, R.; Billeter, M.; Wüthrich, K. J. Mol. Graphics 1996, 14, 51-55.
    • (1996) J. Mol. Graphics , vol.14 , pp. 51-55
    • Koradi, R.1    Billeter, M.2    Wüthrich, K.3


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