Core and valence photoelectron spectroscopy of a series of substituted disulfides

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Abstract
The valence and core photoelectron spectra of three substituted disulfide systems, α-lipoic acid, trans-4,5-dihydroxy-1,2-dithiane, and di-Boc-cystamine, are presented alongside detailed theoretical analysis based on equation-of-motion coupled-cluster singles doubles for ionization potentials and the nuclear ensemble approach. A comparison of the linear and five- and six-membered ring cyclic structures reveals that the energetic separation of the non-bonding sulfur orbitals can be used to calculate a reliable estimate of the C–S–S–C dihedral angle, even for substituted disulfides, and that the sulfur 2p, oxygen 1s, and valence band photoelectron spectra are a useful site-specific probe of hydrogen bonding.
Funding Information
  • CALIPSOplus (730872)
  • Royal Society (RGS/R2/202009)
  • CAMS
  • Engineering and Physical Sciences Research Council (EP/N509577/1, EP/T517793/1, EP/R513143/1)
  • UK Research and Innovation (MR/S031952/1, MR/Y003802/1)
  • Engineering and Physical Sciences Research Council (EP/V026690/1)

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