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- W2029451214 endingPage "11792" @default.
- W2029451214 startingPage "11787" @default.
- W2029451214 abstract "A novel species, diaceto disulfide (CH3C(O)OSSOC(O)CH3), has been generated through the heterogeneous reaction between sulfur monochloride (S2Cl2) and silver acetate (AgOC(O)CH3). Photoelectron spectroscopy (PES) and theoretical calculations are performed to investigate its electronic and geometric structures. This molecule exhibits gauche conformation with both CO groups syn to the S−O bond. The dihedral angle around the S−S bond is calculated to be −93.1° at the B3LYP/6-311++G(3df,3pd) level. After structural optimizations of the most stable conformer, a theoretical study involving the calculation of the ionization energies using orbital valence Green's functional (OVGF) was performed. The ionization energies of different bands in the photoelectron spectrum are in good agreement with the calculated values from the OVGF method. The first vertical ionization energy of CH3C(O)OSSOC(O)CH3 is determined to be 9.83 eV by photoelectron spectroscopy, which corresponds to the ionization of an electron mainly localized on the sulfur 3p lone pair molecular orbital." @default.
- W2029451214 created "2016-06-24" @default.
- W2029451214 creator A5012610542 @default.
- W2029451214 creator A5013162647 @default.
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- W2029451214 date "2007-10-25" @default.
- W2029451214 modified "2023-09-25" @default.
- W2029451214 title "He I Photoelectron Spectroscopy and Theoretical Investigation on Diaceto Disulfide, CH<sub>3</sub>C(O)OSSOC(O)CH<sub>3</sub>" @default.
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- W2029451214 doi "https://doi.org/10.1021/jp075164h" @default.
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