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Volumn 118, Issue 41, 1996, Pages 9984-9985

Synchronous or asynchronous? An 'experimental' transition state from a direct comparison of experimental and theoretical kinetic isotope effects for a Diels-Alder reaction

Author keywords

[No Author keywords available]

Indexed keywords

ISOPRENE;

EID: 0029917440     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9615278     Document Type: Article
Times cited : (173)

References (58)
  • 10
    • 0030605467 scopus 로고    scopus 로고
    • (j) Barone, V.; Arnaud, R. Chem. Phys. Lett. 1996, 251, 393. Doering, W. v. E.; Roth, W. R.; Breuckmann, R.; Figge, L.; Lennartz, H.-W.; Fessner, W. D.; Prinzbach, H. Chem. Ber. 1988, 121, 1.
    • (1996) Chem. Phys. Lett. , vol.251 , pp. 393
    • Barone, V.1    Arnaud, R.2
  • 26
    • 10344264231 scopus 로고    scopus 로고
    • Unpublished results
    • (c) RHF calculations predict asynchronous transition structures for the DA reactions of butadiene with acetylene dicarboxaldehyde, malealdehyde, and maleic acid (Singleton, D. A.; Leung, S.-W. Unpublished results).
    • Singleton, D.A.1    Leung, S.-W.2
  • 39
  • 49
    • 0004268527 scopus 로고
    • Chapman & Hall: London
    • Bell, R. P. The Tunnel Effect in Chemistry; Chapman & Hall: London, 1980; pp 60-63. Identical Becke3LYP results (to ±0.001) were obtained using a Wigner tunneling correction, although the RHF results differed by as much as ±0.005 (Wigner, E. P. Z. Phys. Chem. 1932, B19, 203). See also: ref 21.
    • (1980) The Tunnel Effect in Chemistry , pp. 60-63
    • Bell, R.P.1
  • 50
    • 0001074253 scopus 로고
    • See also: ref 21
    • Bell, R. P. The Tunnel Effect in Chemistry; Chapman & Hall: London, 1980; pp 60-63. Identical Becke3LYP results (to ±0.001) were obtained using a Wigner tunneling correction, although the RHF results differed by as much as ±0.005 (Wigner, E. P. Z. Phys. Chem. 1932, B19, 203). See also: ref 21.
    • (1932) Z. Phys. Chem. , vol.B19 , pp. 203
    • Wigner, E.P.1
  • 51
    • 0002464749 scopus 로고
    • 7(15) Dewar, M. J. S.; Pyron, R. S. J. Am. Chem. Soc. 1970, 92, 3098. Activation parameters were derived from this paper's experimental raw data in a standard fashion.
    • (1970) J. Am. Chem. Soc. , vol.92 , pp. 3098
    • Dewar, M.J.S.1    Pyron, R.S.2
  • 55
    • 10344241234 scopus 로고    scopus 로고
    • See ref 7 and references therein
    • See ref 7 and references therein.
  • 58
    • 10344225395 scopus 로고    scopus 로고
    • note
    • An error analysis indicates that moderate errors in the low frequencies should not significantly affect the predicted KIEs.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.