Theoretical determination of molecular structure and conformation. Part 12. Puckering of 1,3,5-cycloheptatriene, 1H-azepine, oxepine and their norcaradienic valence tautomers

URN to cite this document:: urn:nbn:de:bvb:355-epub-54939
DOI to cite this document:: 10.5283/epub.5493

Cremer, Dieter ; Dick, Bernhard ; Christeu, Dines

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Date of publication of this fulltext: 05 Aug 2009 13:50

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Abstract

RHF calcns. have been carried out for 1,3,5-cycloheptatriene, norcaradiene, 1H-azepine, benzenimine (azanorcaradiene), oxepin and benzene oxide (oxanorcaradiene) employing the STO-3G, 4-31G and 6-31G* basis sets. Theor. geometries, conformation and barriers to ring inversion have been obtained and compared with the available exptl. structural data. The cyclotrienes possess a boat conformation ...