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The ring closure reaction in 1,6-methano-[10]annulene (1984)

Barzaghi, M. ; Bianchi, R. ; Gatti, C. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 433-438

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The experimental data on a series of 11,11-disubstituted methane-[10]annulenes and 11,11-disubstituted tricyclo[4,4,1,01,6]undeca-2,4,7,9-tetraenes allow the estimation of the molecular geometry along the ring closure reaction path for the parent hydrocarbon. Ab initio calculations of the energy as a function of the reaction coordinate indicate the existence of two minima corresponding to the open and closed structures.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560260839

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