Photoelectron spectra of bicyclic peroxides

A theoretical and experimental study on the molecular and electronic structures of artemisinin and related drug molecules

“…(iv) The top two E i s of MTP are mainly due to the lone pairs localized on the lactol pyran oxygen (O pyr ) and acetal oxygen (O Me ), respectively. Incidentally, it can be noted that the present OVGF results corroborate the semiempirical assignment proposed in earlier photoelectron studies on peroxides[71][72][73][74][75].…”

Ionized Bicyclo[2.2.2]oct-2-ene: A Twisted Olefinic Radical Cation Showing Vibronic Coupling

“…It does not assume a ϕ ≠0° C 2 structure. Photoelectron spectroscopy indicates that the energy gap between the σ and π orbitals is about 2.0 eV 16b. As indicated on the left side of Figure 4, because 3 .+ has a 3e‐π bond instead of the 1e‐π bond of 1 .+ , its SOMO has a 2 symmetry, and the σ‐orbital that has the proper symmetry for PJTE interaction is a 1 .…”

Ionization from nitrogen and oxygen lone pairs: a comparison of trialkylamine, dialkyl ether, tetraalkylhydrazine, and dialkyl peroxide photoelectron spectroscopic ionization potentials

“…IPav may be thought of as representing the lone pair energy with (hypothetical) absence of splitting between the symmetric and antisymmetric lone pair combination orbitals. Using the six Me or Et substituted compounds [30][31][32][33][34][35] gives eq 7, with a maximum Dev WR2NNR2) = 8.99! -0.08gLneff (7) of 0.02 eV, (Table V).…”