The structure of the cyclic ethers: (a) tetrahydrofuran, (b) tetrahydropyran, and (c) 1,4-dioxane.
Electron momentum profile and spatial representation of the HOMO for each cyclic ether. (a) 9b (···), 12a′ (– –), and the conformational average of the 9b + 12a′ (—) orbitals of THF; (b) 15a′ orbital of THP; (c) 8ag orbital of 1,4-dioxane. See text for further details.
Measured binding energy spectra (●) for (a) THF, (b) THP, and (c) 1,4-dioxane. Also shown are the spectral deconvolutions of the measured spectra into contributions from each orbital feature (– –) and their sum (—). See text for further details.
Triple differential cross sections for the electron-impact ionization of the HOMOs of (a) THF (conformational average of the 9b + 12a′), (b) THP (15a′), and (c) 1,4-dioxane (8ag) with E0 = 250 eV and Eb = 20 eV. Measured experimental data (●). The M3DW calculation results (—) are also presented for each orbital or conformational average of contributing orbitals. Additionally shown are the TDCS contributions from the 9b (– –) and 12a′ (·····) orbitals of THF, after being weighted by their respective conformer populations. See text for further details.
Electron momentum profiles for the 9b + 12a′ orbitals of THF (—), the 15a′ orbital of THP (···), and the 8ag orbital of 1,4-dioxane (– –), now plotted on the one graph. See text for further details.
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