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Volumn 34, Issue 3, 1995, Pages 334-337

The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic?

Author keywords

ab initio calculations; Cope rearrangements; reaction mechanisms

Indexed keywords


EID: 33748242533     PISSN: 05700833     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.199503341     Document Type: Article
Times cited : (138)

References (71)
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    • (c) J. Chem. Soc. Chem. Commun.
    • (1987) , pp. 1451
  • 21
    • 84985554148 scopus 로고    scopus 로고
    • personal communication: The Cope potential energy surface is “pathologically flat” along the minimum‐energy path passing through the C2h minimum. Reasonable levels of theory can give Cl–C6 distances that differ by as much as 0.3–0.4 Å (Table 1). The QCISD(T)/6‐31G* single‐point energies for CASSCF/6‐31G* geometries, partially optimized at different R values, indicated R = 1.769 Å and ΔE = 35.9 kcal mol−1.
    • Borden, W.T.1
  • 40
    • 84985567286 scopus 로고
    • (e) J. Chem. Soc. Faraday Trans.
    • (1994) , pp. 1559
  • 41
    • 84985548752 scopus 로고    scopus 로고
    • (f) J. Am. Chem. Soc.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.