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Volumn 131, Issue 44, 2009, Pages 16002-16003

Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL EQUATIONS; KINETIC ISOTOPE EFFECTS; RATE OF REACTION; RING OPENING; SMALL-CURVATURE TUNNELING;

EID: 70450170224     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja907406q     Document Type: Article
Times cited : (29)

References (22)
  • 2
    • 17644386600 scopus 로고    scopus 로고
    • Kohen, A. Limbach, H.-H., Eds.; Taylor and Francis: Boca Raton, FL
    • (b) Isotope Effects in Chemistry and Biology; Kohen, A. Limbach, H.-H., Eds.; Taylor and Francis: Boca Raton, FL, 2006.
    • (2006) Isotope Effects in Chemistry and Biology
  • 4
    • 48249121415 scopus 로고    scopus 로고
    • Moss, R. A., Platz, M. S., Jones, M. J., Jr., Eds.; John Wiley & Sons: New York
    • (d) Sheridan, R. S. In Reviews in Reactive Intermediate Chemistry; Moss, R. A., Platz, M. S., Jones, M. J., Jr., Eds.; John Wiley & Sons: New York, 2007; pp 415-464
    • (2007) Reviews in Reactive Intermediate Chemistry , pp. 415-464
    • Sheridan, R.S.1
  • 16
    • 0038626673 scopus 로고    scopus 로고
    • revision D.02; Gaussian, Inc.: Wallingford, CT
    • Frisch, M. J.; Gaussian 03, revision D.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03
    • Frisch, M.J.1
  • 17
    • 70449335719 scopus 로고    scopus 로고
    • version 9.5; University of Minnesota: Minneapolis, MN
    • Corchado, J. C.; POLYRATE, version 9.5; University of Minnesota: Minneapolis, MN, 2007.
    • (2007) POLYRATE
    • Corchado, J.C.1
  • 18
    • 70450210728 scopus 로고    scopus 로고
    • An animation of the transition vector for conversion of 1 to 2 is available at
    • An animation of the transition vector for conversion of 1 to 2 is available at http://www.chem.unt.edu/faculty/Borden/cPrCarbinyl-TVec.gif.
  • 19
    • 70450219677 scopus 로고    scopus 로고
    • The change in ZPE of 1.69 kcal/mol between 1 and 2 for these modes is, as expected, larger
    • The change in ZPE of 1.69 kcal/mol between 1 and 2 for these modes is, as expected, larger.
  • 20
    • 70450212375 scopus 로고    scopus 로고
    • note
    • 3 Therefore, at 20 K, no molecules actually do react by passage over the barrier.
  • 22
    • 70450212376 scopus 로고    scopus 로고
    • James, O.; Hrovat, D. A., Borden, W. T., Singleton, D. A. To be submitted for publication
    • James, O.; Hrovat, D. A., Borden, W. T., Singleton, D. A. To be submitted for publication.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.