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Volumn , Issue 11, 1999, Pages 2339-2347

Ab Initio calculations of the potential surfaces for rearrangement of methylenecyclopropane and 2,2-difluoromethylenecyclopropane. Why do the geminal fluorines have little effect on lowering the activation energy?

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EID: 0000060531     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (27)

References (47)
  • 2
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    • eds. J. F. Liebman and A. Greenberg, VCH, Deerfield Beach, FL
    • (b) B. E. Smart, in Molecular Structure and Energetics, eds. J. F. Liebman and A. Greenberg, VCH, Deerfield Beach, FL, 1986; vol. 3, p. 141.
    • (1986) Molecular Structure and Energetics , vol.3 , pp. 141
    • Smart, B.E.1
  • 6
    • 0042089018 scopus 로고    scopus 로고
    • note
    • -1 at MP2.
  • 8
    • 0041587860 scopus 로고    scopus 로고
    • 7
    • 7
  • 30
    • 0030553311 scopus 로고    scopus 로고
    • (a) In contrast to the (4/4)CASSCF results, (2/2)CASSCF calculations find that the disrotatory stationary point is a true transition structure, connecting 1 and 9; B. Ma and H. F. Schaefer III, Chem. Phys., 1996, 207, 31;
    • (1996) Chem. Phys. , vol.207 , pp. 31
    • Ma, B.1    Schaefer H.F. III2
  • 31
    • 0030572358 scopus 로고    scopus 로고
    • (b) for the results of other recent calculations on trimethylenemethane see C. J. Cramer and B. A. Smith, J. Phys. Chem. 1996, 100, 9664.
    • (1996) J. Phys. Chem. , vol.100 , pp. 9664
    • Cramer, C.J.1    Smith, B.A.2
  • 33
    • 84916709985 scopus 로고
    • -1 smaller in 1,1,2,2-tetrafluoromethylenecyclopropane than in 2; W. R. Dolbier, Jr., S. F. Sellers, B. H. Al-Sader and B. E. Smart, J. Am. Chem. Soc., 1980, 102, 5398.
    • (1983) Acta Chem. Scand. A , vol.37 , pp. 771
    • Skancke, A.1    Wahlgren, U.2
  • 38
    • 0042089013 scopus 로고    scopus 로고
    • -1 between the energies of, respectively, 10 and 12 and 11 and 12
    • -1 between the energies of, respectively, 10 and 12 and 11 and 12;
  • 39
    • 0042589945 scopus 로고    scopus 로고
    • 2 group in 12
    • 2 group in 12.
  • 40
    • 0042589942 scopus 로고    scopus 로고
    • 2 group and the extension of the C-C bond to it
    • 2 group and the extension of the C-C bond to it.
  • 45
    • 0010857918 scopus 로고
    • and references cited therein
    • (b) D. A. Hrovat and W. T. Borden, J. Phys. Chem., 1994, 98, 10460 and references cited therein.
    • (1994) J. Phys. Chem. , vol.98 , pp. 10460
    • Hrovat, D.A.1    Borden, W.T.2
  • 47
    • 0042589943 scopus 로고    scopus 로고
    • 6
    • 6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.