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Frontier electronic structure in gas-phase epoxy and hydroxy cyclohexenes by means of photoelectron and electron transmission spectroscopies

DOI: 10.1039/ft9969201447

Source and publish data:

Journal of the Chemical Society - Faraday Transactions p. 1447 - 1453 (1996)

Update date:2022-08-16

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Authors:

Scagnolari, FrancescoScagnolari, Francesco

Modelli, AlbertoModelli, Alberto

Bottoni, AndreaBottoni, Andrea

Jones, DerekJones, Derek

Lazzari, DarioLazzari, Dario

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Article abstract of DOI:10.1039/ft9969201447

Ionisation energy (Ei) and electron affinity (Ea) values in benzene oxide, benzene hydrate, the corresponding monoenes and other j related molecules have been measured by means of UV photoelectron spectroscopy and electron transmission spectroscopy. The valence filled levels do not show evidence for strong σco-π or oxygen lone pair-π mixing in the alcohols nor in the epoxides. Although the energy perturbations, caused by the hydroxy and epoxy substituents, to adjacent filled π orbitals are small, the electron transmission spectra show that the empty π* orbitals are affected to very different extents, the epoxy substituent producing a sizeable electron affinity increase. This finding indicates the occurrence of strong interaction between the empty πz.ast; orbitals and low-energy empty σ orbitals localised at the three-membered cycle. The experimental data have been compared with the orbital energies predicted by ab initio 3-21G calculations.

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