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Volumn 72, Issue 15, 2007, Pages 5715-5723

The substituent effect of the methyl group. Carbon 1s ionization energies, proton affinities, and reactivities of the methylbenzenes

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; ENTHALPY; IONIZATION; MOLECULAR STRUCTURE; SUBSTITUTION REACTIONS;

EID: 34547114462     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0708902     Document Type: Article
Times cited : (39)

References (44)
  • 1
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    • NIST Chemistry WebBook: http://webbook.nist.gov/chemistry/. Hunter, E. P. L.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413-656.
    • NIST Chemistry WebBook: http://webbook.nist.gov/chemistry/. Hunter, E. P. L.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413-656.
  • 5
    • 34547135755 scopus 로고    scopus 로고
    • Pohanish, R. Toxic and Hazardous Chemicals and Carcinogens, 4th ed.; Noyes Publications: Westwood, NJ, 2002; pp 310 and 2223.
    • Pohanish, R. Toxic and Hazardous Chemicals and Carcinogens, 4th ed.; Noyes Publications: Westwood, NJ, 2002; pp 310 and 2223.
  • 32
    • 0000050286 scopus 로고    scopus 로고
    • http://www.maxlab.lu.se/. Bässler, M.; Forsell, J.-O.; Björneholm, O.; Feifel, R.; Jurvansuu, M.; Aksela, S.; Sundin, S.; Sorensen, S. L.; Nyholm, R.; Ausmees, A.; Svensson, S. J. Electron Spectrosc. Relat. Phenom. 1999, 101-103, 953-957.
    • http://www.maxlab.lu.se/. Bässler, M.; Forsell, J.-O.; Björneholm, O.; Feifel, R.; Jurvansuu, M.; Aksela, S.; Sundin, S.; Sorensen, S. L.; Nyholm, R.; Ausmees, A.; Svensson, S. J. Electron Spectrosc. Relat. Phenom. 1999, 101-103, 953-957.
  • 33
    • 0002106295 scopus 로고    scopus 로고
    • http://www-als.lbl.gov/als/techspecs/bl10.0.1.html. Berrah, N.; Langer, B.; Wills, A. A.; Kukk, E.; Bozek, J. D.; Farhat, A.; Gorczyca, T. W. J. Electron Spectrosc. Relat. Phenom. 1999, 101-103, 1-11.
    • http://www-als.lbl.gov/als/techspecs/bl10.0.1.html. Berrah, N.; Langer, B.; Wills, A. A.; Kukk, E.; Bozek, J. D.; Farhat, A.; Gorczyca, T. W. J. Electron Spectrosc. Relat. Phenom. 1999, 101-103, 1-11.
  • 34
    • 0347108471 scopus 로고    scopus 로고
    • Carroll, T. X.; Hahne, J.; Thomas, T. D.; Sæthre, L. J.; Berrah, N.; Bozek, J.; Kukk, E. Phys. Rev. A 2000, 61, 042503-1-7
    • Carroll, T. X.; Hahne, J.; Thomas, T. D.; Sæthre, L. J.; Berrah, N.; Bozek, J.; Kukk, E. Phys. Rev. A 2000, 61, 042503-1-7
  • 36
    • 34547138484 scopus 로고    scopus 로고
    • SPANCF, http://www.geocities.com/ekukk. Kukk, E.; Department of Physics, Materials Science, University of Turku, FIN-20014 Turku, Finland.
    • SPANCF, http://www.geocities.com/ekukk. Kukk, E.; Department of Physics, Materials Science, University of Turku, FIN-20014 Turku, Finland.
  • 41
    • 34547112600 scopus 로고    scopus 로고
    • The major contribution to the pre-exponential factor is probably from changes in the symmetry number upon protonation. In the reaction for replacement of tritium by a proton in C6H5T, the change in symmetry number between the starting molecule and the transition state is from 2 to 1, leading to a factor of 2 effect on the rate. For the other molecules, either there is a similar change or no change in the symmetry number. A factor of 2 in the rate corresponds to 0.02 eV in energy, which is small compared with the 0.55 eV range in activation energies observed for these reactions
    • 5T, the change in symmetry number between the starting molecule and the transition state is from 2 to 1, leading to a factor of 2 effect on the rate. For the other molecules, either there is a similar change or no change in the symmetry number. A factor of 2 in the rate corresponds to 0.02 eV in energy, which is small compared with the 0.55 eV range in activation energies observed for these reactions.
  • 43
    • 34547127693 scopus 로고    scopus 로고
    • 3. The proton affinities have been calculated by the method described in ref 17. The calculated values are given in the Supporting Information.
    • 3. The proton affinities have been calculated by the method described in ref 17. The calculated values are given in the Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.