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Volumn 63, Issue 21, 1998, Pages 7556-7558

Diels-alder cycloadditions of 1,3-butadiene to polycyclic aromatic hydrocarbons (PAH). Quantifying the reactivity likeness of bowl-shaped PAHs to C60

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EID: 0001383588     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo981148s     Document Type: Article
Times cited : (26)

References (37)
  • 29
    • 33744845765 scopus 로고
    • POAV3 Program, QCPE 508/QCMP 044
    • Pyramidalization angles have been calculated using the π-orbital axis vector approach (POAV1) as implemented in the POAV3 program (Haddon, R. C. POAV3 Program, QCPE 508/QCMP 044, QCPE Bull. 1988, 8).
    • (1988) QCPE Bull. , vol.8
    • Haddon, R.C.1
  • 30
    • 0031444696 scopus 로고    scopus 로고
    • 60 are 1.16 and 2.65 eV (Chen, G. D.; Ma, S. G.; Cooks, R. G.; Bronstein, H. E.; Best, M. D.; Scott, L. T. J. Mass Spectrom. 1997, 32, 1305). The respective calculated electron affinities from the LUMO orbital energies at the AM1 semiempirical level are 1.36 and 2.95 eV, in qualitative good agreement with both the values and trend found experimentally.
    • (1997) J. Mass Spectrom. , vol.32 , pp. 1305
    • Chen, G.D.1    Ma, S.G.2    Cooks, R.G.3    Bronstein, H.E.4    Best, M.D.5    Scott, L.T.6
  • 35
    • 85085633957 scopus 로고    scopus 로고
    • note
    • 6-6, is defined as the difference between the pyramidalization of the 6-6 carbons at the transition state and the original pyramidalization of the 6-6 carbons in the dienophile.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.