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Volumn 102, Issue 36, 1998, Pages 7191-7198

Bond alternation and aromatic character in cyclic polyenes: Assessment of theoretical methods for computing the structures and energies of bismethano[14]annulenes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000676487     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9820976     Document Type: Article
Times cited : (38)

References (69)
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    • Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
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    • Dauben Jr., H.J.1    Wilson, J.D.2    Laity, J.L.3
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    • Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
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    • Jiao, H.1    Schleyer, P.V.R.2    Glukhovtsev, M.N.3
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    • Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
    • (1996) J. Org. Chem. , vol.61 , pp. 2826
    • Jiao, H.1    Van E. Hommes, N.J.R.2    Schleyer, P.V.R.3    De Meijere, A.4
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    • Dauben, H. J., Jr.; Wilson, J. D.; Laity, J. L. in Non-Benzenoid Aromatics: Synder, J., Ed.; Academic Press: New York, 1971; Vol. 2 and references cited therein. For further applications, see: (a) Jiao, H.; Schleyer, P. v. R.; Glukhovtsev, M. N. J. Phys. Chem. 1996, 100, 12299. (b) Jiao, H.; van E. Hommes, N. J. R.; Schleyer, P. v. R.; de Meijere, A. J. Org. Chem. 1996, 61, 2826. (c) Jiao, H.; Schleyer, P. v. R.; Mo, Y.; McAllister, M. A.; Tidwell, T. T. J. Am. Chem. Soc. 1997, 119, 7075.
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 7075
    • Jiao, H.1    Schleyer, P.V.R.2    Mo, Y.3    McAllister, M.A.4    Tidwell, T.T.5
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    • AIP Conference Proceedings 330
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    • Jiao, H.1    Schleyer, P.V.R.2
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    • There are 30 bond lengths of 1.38 Å and 60 of 1.45 Å. Diederich, F.; Thilgen, F. Science 1996, 271, 317.
    • (1996) Science , vol.271 , pp. 317
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    • MP2/6-31G* single point computations also have been performed on the HF/6-31G* geometries, even though the delocalized anti (2D) RHF/ 6-31G* wavefunction was found to be unstable with respect to the UHF wavefunction. MPn energies are not reliable if the wave functions are unstable (Cársky, P.; Hubač, I. Theor. Chim. Acta 1991, 80, 407), but such calculations are nevertheless often performed. Since the optimized UHF wave functions were highly spin-contaminated, UMP2 calculations were not pursued.
    • (1991) Theor. Chim. Acta , vol.80 , pp. 407
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    • Manuscript in preparation
    • This small exaltation (-6.4) and the NICS (-7.2) for the outer ring are ascribed to the slightly homoaromatic character of the cyclohepatriene moiety of the anti localized structure (2L). For a discussion of cycloheptatrienes: Jiao, H.; Schleyer, P. v. R. Manuscript in preparation.
    • Jiao, H.1    Schleyer, P.V.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.