메뉴 건너뛰기




Volumn 36, Issue 23, 2003, Pages 8609-8616

Isotope effects and the mechanism of atom transfer radical polymerization

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; ATOMS; CALCULATIONS; CHARGE TRANSFER; COMPLEXATION; HYDROGEN BONDS; ISOTOPES; MATHEMATICAL MODELS; PHASE TRANSITIONS; POLYMETHYL METHACRYLATES; REACTION KINETICS;

EID: 0345098289     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma035310r     Document Type: Article
Times cited : (50)

References (84)
  • 1
    • 0004099881 scopus 로고    scopus 로고
    • Matyjaszewski, K., Davis, T. P., Eds.; Wiley-Interscience: Hoboken
    • Matyjaszewski, K., Davis, T. P., Eds. Handbook of Radical Polymerization; Wiley-Interscience: Hoboken, 2002.
    • (2002) Handbook of Radical Polymerization
  • 2
    • 0003856051 scopus 로고    scopus 로고
    • Matyjaszewski, K., Ed.; American Chemical Society: Washington, DC
    • Matyjaszewski, K., Ed. Controlled Radical Polymerization; American Chemical Society: Washington, DC, 1998; Vol. 685.
    • (1998) Controlled Radical Polymerization , vol.685
  • 10
    • 0003417469 scopus 로고
    • Trost, B. M., Fleming, I., Eds.; Pergamon: New York
    • Curran, D. P. In Comprehensive Organic Synthesis; Trost, B. M., Fleming, I., Eds.; Pergamon: New York, 1992; Vol. 4.
    • (1992) Comprehensive Organic Synthesis , vol.4
    • Curran, D.P.1
  • 47
    • 0345471143 scopus 로고    scopus 로고
    • note
    • For the addition of formylmethyl radical to acrolein, the transition-state conformer studied was the one that most closely matched the best transition-state conformer for the addition of methyl isobutyryl radical to methyl methacrylate. No effort was made to explore other conformers.
  • 48
    • 0000021174 scopus 로고    scopus 로고
    • note
    • Chuang, Y.-Y.; Coitino, E. L.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 446-450. The barrier predicted in UCCSD(T)/ccp-pVDZ calculations for reaction R2 in this paper is high, but as exemplified in the discussion, larger basis sets lead to highly accurate barriers.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 446-450
    • Chuang, Y.-Y.1    Coitino, E.L.2    Truhlar, D.G.3
  • 49
    • 0038249887 scopus 로고
    • Kochi, J., Ed.; Wiley: New York
    • Kerr, J. A. In Free Radicals; Kochi, J., Ed.; Wiley: New York, 1972; Vol. 1, pp 1-36.
    • (1972) Free Radicals , vol.1 , pp. 1-36
    • Kerr, J.A.1
  • 53
    • 0344177299 scopus 로고    scopus 로고
    • note
    • -1 and an assumed log A of 7.5 ± 0.8.
  • 56
    • 0011083273 scopus 로고    scopus 로고
    • Becke3LYP/6-31G* and MPW1K/6-31+G** frequencies were scaled by 0.9614 and 0.9515, respectively (Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 57
    • 0035810443 scopus 로고    scopus 로고
    • Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 2936-2941). CCSD(T)/6-311+G**, CCSD(T)/6-31G*, QCISD/6-31G*, and Becke3LYP/6-311+G** scalings of 0.97, 0.96, 0.956, and 0.97 were chosen to approximately fit ethylene vibrational frequencies with the scaled Becke3LYP/6-31G* frequencies. It should be noted that the exact choice of scaling factor has little effect-changing the scaling from 0.92 to 1.00 made only 0.001 difference in the prediction of the Cβ KIEs and no change at all in the others.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 2936-2941
    • Lynch, B.J.1    Truhlar, D.G.2
  • 66
    • 0344608969 scopus 로고    scopus 로고
    • note
    • From the Supporting Information in ref 38, the KIEs were apparently determined by comparing spectra for pure standard starting material versus substantially impure recovered material. Also, the integration ranges employed for the standard do not appear to match those for recovered material. This procedure appears to have worked satisfactorily for most of the KIEs in ref 38, but our experience with the effect of impurities and variable integration ranges would suggest caution.
  • 71
    • 0344608968 scopus 로고    scopus 로고
    • note
    • -1. The apparent order of the alkene from initial rates would depend on how far into the reaction the rate was measured.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.