Spectre de photoélectrons He(I) De l'hexafluorobicyclo[2,2,0]-hexadiéne-2,5
| Autor: | Jacques Delwiche, M. T. Praet |
|---|---|
| Rok vydání: | 1975 |
| Předmět: |
chemistry.chemical_classification
Radiation Double bond Photoemission spectroscopy Chemistry Dihedral angle Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials CNDO/2 Crystallography Group (periodic table) Molecule Physical and Theoretical Chemistry Ionization energy Symmetry (geometry) Atomic physics Spectroscopy |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena. 7:317-324 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/0368-2048(75)80071-5 |
| Popis: | The He(I) photoelectron spectrum of C 6 F 6 (hexafluorobicyclo[2.2.0]hexa-2,5-diene) has been recorded. The ionization energy of the compound is measured to be 10.08 eV. The energy difference, 0.87 eV, between the two first bands of the PE spectrum is attributed to homoconjugation (through-space interaction) between the two double bonds. The highest occupied MO is shown to be of b 2 symmetry (C 2v group), the next one being of a 1 symmetry. EXTHUC, CNDO and INDO methods have been used to calculate the changes of the total energy of the molecule and of the two highest occupied MO's upon variation of the dihedral angle of the molecule. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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