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Volumn 120, Issue 47, 1998, Pages 12310-12315

Rearrangements of allene oxide, oxyallyl, and cyclopropanone

Author keywords

[No Author keywords available]

Indexed keywords

ALLENE DERIVATIVE; ALLYL COMPOUND; CYCLOPROPANE;

EID: 2442640959     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9821652     Document Type: Article
Times cited : (56)

References (48)
  • 17
    • 3743144270 scopus 로고    scopus 로고
    • note
    • 1).
  • 24
    • 3743090894 scopus 로고    scopus 로고
    • note
    • Originally only the 6-31G* basis set was employed with the DFT calculations, but on the suggestion of a referee we repeated all DFT optimizations and frequency calculations with the 6-311G** basis set. Only very minor changes in relative energies and structures were found on going to this larger basis set. Therefore the discussion is limited to the DFT calculations done with the 6-31G* basis set. The results obtained with the larger basis set may be found in Tables 2 and S1.
  • 26
    • 3743096453 scopus 로고    scopus 로고
    • note
    • Total energies and zero-point energies are given in Table S1 (Supporting Information).
  • 33
    • 3743063087 scopus 로고    scopus 로고
    • note
    • The orbital specifications of the CASSCF reference functions are given in Tables S2-S4 (Supporting Information).
  • 36
    • 33845378816 scopus 로고
    • On the suggestion of a referee an extensive search for the forbidden "conrotatory" transition structure was carried out without success. Consequently it appears likely that the forbidden transition structure does not exist. We found a similar situation in the past when an exhaustive search for the forbidden suprafacial transition structure for the 1,5-hydrogen shift in the rearrangement of pentadiene failed (Hess, B. A., Jr.; Schaad, L. J.; Pancir, J. J. Am. Chem. Soc. 1985, 107, 149).
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 149
    • Hess Jr., B.A.1    Schaad, L.J.2    Pancir, J.3
  • 41
    • 3743132299 scopus 로고    scopus 로고
    • note
    • As seen in Table 2 the QCISD(T) energy of 10 is obviously incorrect. This is perhaps not surprising given its very high Q1 value (0.2342).
  • 48
    • 0001800966 scopus 로고    scopus 로고
    • Nalwajski, R. F.; Springer: Berlin
    • Wiest, O.; Houk, K. N. Topics in Chemistry; Nalwajski, R. F.; Springer: Berlin, 1996; Vol. 183, p 1.
    • (1996) Topics in Chemistry , vol.183 , pp. 1
    • Wiest, O.1    Houk, K.N.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.