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Volumn 18, Issue 4, 1997, Pages 584-593

Resonance revisited: A consideration of the calculation of cyclic conjugation energies

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EID: 33748509713     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199703)18:4<584::AID-JCC11>3.0.CO;2-G     Document Type: Article
Times cited : (57)

References (28)
  • 8
    • 84986468648 scopus 로고
    • In this article, a reviewer pointed out that there are problems of uniqueness of the classical structure for certain molecules. For example, the adjacent nitrogen atoms in the conjugated six-membered ring of pyridazine pose the problem of whether to bond separate these species as diimine and two methyl amines or as hydrazine and two methyl amines or as hydrazine and two méthylène imines. This ambiguity appears not to have been discussed in the literature.
    • D. B. Chesnut, J. Comput. Chem., 16, 1227 (1995). In this article, a reviewer pointed out that there are problems of uniqueness of the classical structure for certain molecules. For example, the adjacent nitrogen atoms in the conjugated six-membered ring of pyridazine pose the problem of whether to bond separate these species as diimine and two methyl amines or as hydrazine and two methyl amines or as hydrazine and two méthylène imines. This ambiguity appears not to have been discussed in the literature.
    • (1995) J. Comput. Chem. , vol.16 , pp. 1227
    • Chesnut, D.B.1
  • 9
    • 0346992936 scopus 로고
    • While George et al. defined this type of reaction as "homodesmotic," the term "homodesmic" has also been used in the literature.
    • P. George, M. Trachtman, C. W. Boch, and A. M. Brett, Theor. Chim. Acta, 38, 121 (1975). While George et al. defined this type of reaction as "homodesmotic," the term "homodesmic" has also been used in the literature.
    • (1975) Theor. Chim. Acta , vol.38 , pp. 121
    • George, P.1    Trachtman, M.2    Boch, C.W.3    Brett, A.M.4
  • 16
    • 85033515325 scopus 로고    scopus 로고
    • note
    • One of the referees suggested the terminology "homomolecular isodesmic" for this type of reaction. The reaction certainly is isodesmic, but we feel that including the modifying term "homodesmotic" better reminds us of its origin.
  • 27
    • 85033544415 scopus 로고    scopus 로고
    • note
    • Our MP2 results for the five-membered rings are in good agreement with the calculations of Schleyer et al.,15 and are some 8.5 kcal/mol higher on average than the results of Nyulaszi et al.11 who used the non-homomolecular homodesmotic reaction approach with zero-point energy corrections.
  • 28
    • 0000169077 scopus 로고
    • The question of the potential aromaticity of cyclopentadiene has been discussed by H. Jiao and P. v. R. Schleyer, J. Chem. Soc. Faraday Trans., 90, 1559 (1994).
    • (1994) J. Chem. Soc. Faraday Trans. , vol.90 , pp. 1559
    • Jiao, H.1    Schleyer, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.