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Quadricyclanes. Part I: Photoelectron spectra and electronic structure
Author(s) -
Martin HansDieter,
Heller Constanze,
Haselbach Edwin,
Lanyjova Zuzana
Publication year - 1974
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19740570220
Subject(s) - quadricyclane , chemistry , norbornadiene , atomic orbital , valence (chemistry) , spectral line , electronic structure , crystallography , ring (chemistry) , natural bond orbital , computational chemistry , stereochemistry , electron , physics , quantum mechanics , density functional theory , organic chemistry , catalysis
The photoelectron spectra of quadricyclane ( 3 ) and 3‐methylidene quadricyclane ( 4 ) have been measured. The results served as a basis for the elucidation of the electronic structure of these compounds, which agreed with theoretical calculations. It is found that the symmetry of the HOMO of 3 is different when compared to that of its valence isomer norbornadiene ( 1 ). The results also indicate that the structure of the highest occupied orbitals cannot be derived by only considering the Walsh ‐orbitals of the two three‐membered rings. In addition one of the Walsh ‐components of the four‐memebered ring has to be taken into account.