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Volumn 72, Issue 12, 2007, Pages 4520-4523

Rearrangement of the 1,1-diphenylethoxyl radical is not concerted but occurs through a bridged intermediate

Author keywords

[No Author keywords available]

Indexed keywords

BRIDGED INTERMEDIATES; REARRANGEMENT; TWO-STEP REACTIONS;

EID: 34250172382     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo070126f     Document Type: Article
Times cited : (17)

References (21)
  • 2
    • 34250214693 scopus 로고    scopus 로고
    • The rapid rearrangement in 1 prevents β scission.
    • The rapid rearrangement in 1 prevents β scission.
  • 9
    • 34250213957 scopus 로고    scopus 로고
    • All calculations we performed with Gaussian Revision C.02, Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A.;
    • All calculations we performed with Gaussian Revision C.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Wallingford, CT, 2004.
  • 10
    • 34250215411 scopus 로고    scopus 로고
    • 11 results are in good agreement with those based on cc-pVDZ-TZ extrapolated CCSD(T) energies for reduced models of the systems under investigation.
    • 11 results are in good agreement with those based on cc-pVDZ-TZ extrapolated CCSD(T) energies for reduced models of the systems under investigation.
  • 12
    • 34250204657 scopus 로고    scopus 로고
    • 13
    • 13
  • 19
    • 34250207093 scopus 로고    scopus 로고
    • The molecular stabilization enthalpy for para-substituted toluene is derived from the reaction 4-X-C6H4CH3, C 6H6 → C6H5X, C 6H5CH3. Similarly, a radical stabilization enthalpy can be obtained from 4-X-C6H4-CH2 •, C6H6 → C6H 5X, C6H5CH3•. See refs 17 and 18 for details
    • •. See refs 17 and 18 for details.
  • 20
    • 0003516749 scopus 로고    scopus 로고
    • 6th ed, W. H. Freeman and Company: New York, Chapter 25
    • Atkins, P. W. Physical Chemistry, 6th ed.; W. H. Freeman and Company: New York, 2000; Chapter 25.
    • (2000) Physical Chemistry
    • Atkins, P.W.1
  • 21
    • 34250173594 scopus 로고    scopus 로고
    • The rate constants for the reactions were evaluated according to k, kIkII/k-I, kII. For example, the rate constants for reaction 1 are those associated with the process I → II (kI, II → I (k -I, and II → III (kII, For a given process, rate constants were calculated using k, Aqe -ΔE°/RT with Aq, kT/h)(Q†/QR) where R is the gas constant, T is the temperature 298.15 K, k is the Boltzmann constant, h is Planck's constant and Q† and QR are the partition functions for the states in their lowest vibrational level. ΔE° includes the zero-point energy difference between the reactant and transition state
    • R are the partition functions for the states in their lowest vibrational level. ΔE° includes the zero-point energy difference between the reactant and transition state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.