Canadian Journal of Chemistry p. 1903 - 1905 (1996)
Update date:2022-08-18
Topics:
Werstiuk
Roy
Ma
A newly developed ultraviolet photoelectron spectrometer - CO2 laser apparatus that utilizes a 50-watt CW CO2 laser as a directed heat source is used to study the vacuum pyrolysis of 11-oxatricyclo[6.2.1.02.7]undeca-2,9-diene (4). We report the HeI photoelectron spectrum of the strained cyclic allene 1,2-cyclohexadiene (1) that correlates with the HAM/3 ionization energies calculated with the optimized C2 equilibrium structure obtained with AM1 and the molecular orbital energies of the optimized C2 equilibrium structure calculated at the ab initio HF/6-31G** level of theory.
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