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Volumn 3, Issue 6, 1997, Pages 958-968

A comprehensive qualitative and quantitative molecular orbital analysis of the factors governing the dichotomy in the dinorcaradiene ⇆ 1,6-methano[10]annulene system

Author keywords

Ab initio calculations; Annulenes; Semiempirical calculations

Indexed keywords


EID: 0030994144     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.19970030618     Document Type: Article
Times cited : (15)

References (99)
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    • Bianchi, R.1    Pilati, T.2    Simonetta, M.3
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    • 2-, R. Bianchi, T. Pilati, M. Simonetta, Helv. Chim. Acta 1984, 67, 1707 and R. Bianchi, T. Pilati, M. Simonetta, Acta Crystallogr. Sect. C (Crystal Struct. Commun.) 1983, 39, 378 and E. Vogel, T. Scholl, J. Lex, G. Hohlneicher, Angew. Chem. Int. Ed. Engl. 1982, 21, 869.
    • (1982) Angew. Chem. Int. Ed. Engl. , vol.21 , pp. 869
    • Vogel, E.1    Scholl, T.2    Lex, J.3    Hohlneicher, G.4
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    • A similar deconstructive/constructive methodology was used to investigate the bonding in bimetallic organometallic systems which contain the anionic indenyl ligand: C. Bonifaci, A. Ceccon, S. Santi, C. Mealli, R. W. Zoellner, Inorg. Chim. Acta 1995, 240, 541.
    • (1995) Inorg. Chim. Acta , vol.240 , pp. 541
    • Bonifaci, C.1    Ceccon, A.2    Santi, S.3    Mealli, C.4    Zoellner, R.W.5
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    • Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ (UK)
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    • (Ed.: Z. Rappoport), Wiley, New York
    • b) H. Reissig in The Chemistry of the Cyclopropane Group (Ed.: Z. Rappoport), Wiley, New York, 1987, part 1, pp. 375-443.
    • (1987) The Chemistry of the Cyclopropane Group , Issue.1 PART , pp. 375-443
    • Reissig, H.1
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    • Their calculated SC theoretical description of cyclopropane does not involve any significant resonance, and they found no evidence in favor of σ aromaticity. However, the SC result has no direct consequences that affect the conclusions reported herein
    • The concept of σ aromaticity in cyclopropane [30] has been challenged on the basis of results from spin-coupled (SC) theory: P. B. Karadakov, J. Garratt, D. L. Cooper, M. Raimondi, J. Am. Chem. Soc. 1994, 116, 7714. Their calculated SC theoretical description of cyclopropane does not involve any significant resonance, and they found no evidence in favor of σ aromaticity. However, the SC result has no direct consequences that affect the conclusions reported herein.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 7714
    • Karadakov, P.B.1    Garratt, J.2    Cooper, D.L.3    Raimondi, M.4
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    • note
    • The CACAO input file which generates the Walsh diagram for the described interconversion process can be obtained from one of the authors (C. M.) upon request (mealli@cacao.issecc.fi.cnr.it).
  • 75
    • 85036448736 scopus 로고    scopus 로고
    • note
    • 2.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.