Uv photoelectron spectrum of cyclobutadiene. free cyclobutadiene stable up to high temperatures

The Hel photoelectron spectrum of cyclobutadiene (CB) has been obtained under conditions which demonstrate that free CB is stable up to temperatures of several hundred °C. A new experimental argument for the rectangular geometry of CB is presented. Shake-up structures are unimportant for the interpr...

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Bibliographic Details
Published inChemical physics letters Vol. 124; no. 2; pp. 140 - 146
Main Authors Kreile, Jürgen, Münzel, Norbert, Schweig, Armin, Specht, Harald
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 14.02.1986
Elsevier Science
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Photoelectron spectra
Physics
Ultraviolet radiation
Temperature
Unsaturated cyclic compound
Hydrocarbon
MNDO method
Photoelectron spectrum
Conjugated dienic compound
Theoretical study
Ionization potential
Experimental study
Monocyclic compound
Organic compounds
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Summary:The Hel photoelectron spectrum of cyclobutadiene (CB) has been obtained under conditions which demonstrate that free CB is stable up to temperatures of several hundred °C. A new experimental argument for the rectangular geometry of CB is presented. Shake-up structures are unimportant for the interpretation of the PE spectrum of CB. LNDO/S PERTCI, MNDO PERTCI and previous experimental vertical ionization energy estimates accord with the experimental data.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(86)85133-8