## Electronic Structure of Octavalene : Photoelectron Spectroscopic Investigations

Please always quote using this URN: urn:nbn:de:bvb:20-opus-31588

- The He I photoelectron (PE) spectra of octavalene (5) as weil as its hydrogenated products 6-8 have been investigated. The assignment given is based on an empirical comparison of 5-8 with related compounds, a ZDO model, and semiempirical and ab initio calculations. Within the ZDO model the interaction between the buta.diene moiety and the bicyclobutane fragment of 5 is described by a resonance integral of -2.3 eV. The orbitalsequence of 5 is found tobe 2a\(_2\) (\(\pi\)-\(\sigma\)), 9a\(_1\) (\(\sigma\)), 3b1 (\(\pi\) - \(\sigma\)), 1a\(_2\)The He I photoelectron (PE) spectra of octavalene (5) as weil as its hydrogenated products 6-8 have been investigated. The assignment given is based on an empirical comparison of 5-8 with related compounds, a ZDO model, and semiempirical and ab initio calculations. Within the ZDO model the interaction between the buta.diene moiety and the bicyclobutane fragment of 5 is described by a resonance integral of -2.3 eV. The orbitalsequence of 5 is found tobe 2a\(_2\) (\(\pi\)-\(\sigma\)), 9a\(_1\) (\(\sigma\)), 3b1 (\(\pi\) - \(\sigma\)), 1a\(_2\) (\(\sigma\) + \(\pi\)), 2b\(_1\) (\(\sigma\) + \(\pi\)).…

Author: | Rolf Gleiter, Peter Bischof, Manfred Christl |
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URN: | urn:nbn:de:bvb:20-opus-31588 |

Document Type: | Journal article |

Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |

Language: | English |

Year of Completion: | 1986 |

Source: | In: Journal of Org. Chem. (1986) 51, 15, 2895-2898 |

Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |

GND Keyword: | Chemie; Octavalen; Photoelektron |

Release Date: | 2011/05/20 |

Licence (German): | Deutsches Urheberrecht |