Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-7386
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dc.contributor.authorEnsslin, Waltherde
dc.contributor.authorBock, Hansde
dc.contributor.authorBecker, Gerdde
dc.date.accessioned2010-10-19de
dc.date.accessioned2016-03-31T11:42:55Z-
dc.date.available2010-10-19de
dc.date.available2016-03-31T11:42:55Z-
dc.date.issued1974de
dc.identifier.other348346271de
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-57238de
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/7403-
dc.identifier.urihttp://dx.doi.org/10.18419/opus-7386-
dc.description.abstractThe 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.en
dc.language.isoende
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.subject.classificationAlkine , Substitutionsreaktion , Photoelektronenspektroskopiede
dc.subject.ddc540de
dc.titlePhotoelectron spectra and molecular properties. 30, Pi-interactions in H3Si- and H3C-substituted acetylenesen
dc.typearticlede
dc.date.updated2011-08-08de
ubs.fakultaetFakultätsübergreifend / Sonstige Einrichtungde
ubs.institutSonstige Einrichtungde
ubs.opusid5723de
ubs.publikation.sourceJournal of the American Chemical Society 96 (1974), S. 2757-2762. URL http://dx.doi.org./10.1021/ja00816a017de
ubs.publikation.typZeitschriftenartikelde
Appears in Collections:15 Fakultätsübergreifend / Sonstige Einrichtung

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