Bitte benutzen Sie diese Kennung, um auf die Ressource zu verweisen:
http://dx.doi.org/10.18419/opus-7386
Autor(en): | Ensslin, Walther Bock, Hans Becker, Gerd |
Titel: | Photoelectron spectra and molecular properties. 30, Pi-interactions in H3Si- and H3C-substituted acetylenes |
Erscheinungsdatum: | 1974 |
Dokumentart: | Zeitschriftenartikel |
Erschienen in: | Journal of the American Chemical Society 96 (1974), S. 2757-2762. URL http://dx.doi.org./10.1021/ja00816a017 |
URI: | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-57238 http://elib.uni-stuttgart.de/handle/11682/7403 http://dx.doi.org/10.18419/opus-7386 |
Zusammenfassung: | The photoelectron (pe) spectra of mono- and disubstituted silyl- and methylacetylenes are assigned by comparison with the corresponding ionization potentials of acetylene, disilane, and ethane. The observed π splittings can be rationalized within a parameterized hyperconjugation model. Calculations using a modified CND0/2 procedure with and without inclusion of 3d orbitals in the basis set demonstrate that the usual parameters tend to overemphasize p,d, back-bonding. To rationalize available experimental data, 3d si orbitals need not to be considered explicitly-neither for the different dipole moments of methyl- and silylacetylenes nor for the general pe spectroscopic pattern of silicon compounds, i.e., high first ionization potential, reduced spin-orbit coupling, or band broadening. |
Enthalten in den Sammlungen: | 15 Fakultätsübergreifend / Sonstige Einrichtung |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
---|---|---|---|---|
bec10.pdf | 432,35 kB | Adobe PDF | Öffnen/Anzeigen |
Alle Ressourcen in diesem Repositorium sind urheberrechtlich geschützt.