Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone

Abstract

The S2p, S2s, C1s, and O1s Total Ion Yield (TIY) spectra of gaseous dimethyl sulfoxide (DMSO) and the C1s and O1s TIY spectra of acetone were measured using tunable synchrotron radiation. To establish a complete and accurate spectral analysis, the assignments for the main experimental bands were carried out using density functional theory (DFT) calculations based on half core hole (HCH) method, as implemented in the StoBe-deMon program, and ab initio calculations, based on the improved virtual orbital (IVO) method, as implemented in the GSCF3 program, using Hartree-Fock. The hole state was calculated in Huzinaga basis sets for the IVO method and IGLO-III basis sets for the HCH method. A nonlocal BE88-PD86 DFT method was used. The geometric parameters were calculated using the DFT-B3LYP method with the 6-311þG** basis sets. The experimental and theoretical results for the ionization potentials and the threshold energies are quite similar. The results reflect some differences for both molecules, likely caused by the presence of the S¼O (C s symmetry) as well as the C¼O (C 2v symmetry) groups.

Trapping of Charged Gold Adatoms by Dimethyl Sulfoxide on a Gold Surface

“…Our spectra resemble the ones taken in both the gas 59 and liquid phase, 60 apart from a finer structure observable in our case, possibly due to the fact that in both nonsolid phases the molecules are randomly oriented and dichroic effects are not measurable.…”

“…Linear dichroism NEXAFS spectra at the O 1s edge for two different synchrotron light polarizations (s polarization, parallel to the surface; p polarization, perpendicular to the surface) of DMSO/Au(111) after annealing at 213 K. The main peaks, 3 and 4, are located at 532.7 and 533.5 eV, respectively. Peaks 1 and 2 are assigned to impurities or beam induced damage, whereas peaks 5–7 are related to oxygen Rydberg states (see Supporting Information for a discussion of the assignments).…”

Highly Oriented Hexacene Molecules Grown in Thin Films on Cu(110)–(2 × 1)O

“…The calculations used TZVP basis sets, 7111/411/1 for carbon and nitrogen, and 311/1 for hydrogen with auxiliary basis sets (5,2; 5,2) for carbon and nitrogen and (3,1; 3,1) for hydrogen. The half-filled core-hole or transition-state approach , was used for calculating the excited-state XAS. The approach is considered as a balance between initial-state and final-state effects and approximates relaxation.…”