Core and valence photoelectron spectroscopy of a series of substituted disulfides
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.
Authors
- Oksana Plekan (ORCID: https://orcid.org/0000-0002-4692-7018)
- Marcello Coreno (ORCID: https://orcid.org/0000-0003-4376-808X)
- Roberta Totani (ORCID: https://orcid.org/0000-0003-1982-6251)
- Ahmad Mahmood Mumtaz (ORCID: https://orcid.org/0000-0002-7330-4449)
- Henry G. McGhee (ORCID: https://orcid.org/0000-0003-2716-7735)
- Monica de Simone (ORCID: https://orcid.org/0000-0002-9491-0173)
- Rebecca A. Ingle (ORCID: https://orcid.org/0000-0002-0566-3407)
- Bob C. Schroeder (ORCID: https://orcid.org/0000-0002-9793-631X)
- Basile F. E. Curchod (ORCID: https://orcid.org/0000-0002-1705-473X)
- Shweta Singh (ORCID: https://orcid.org/0000-0002-1561-2494)
Institutions
- Elettra-Sincrotrone Trieste S.C.p.A. (IT)
- University of Bristol (GB)
- Istituto Officina dei Materiali (IT)
- The Gordon Hospital (GB)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2024-10-02
- DOI
- https://doi.org/10.1063/5.0231178
- Citations
- 4
- Primary Topic
- Organic Chemistry Cycloaddition Reactions
- Type
- article
- Field-Weighted Citation Impact
- 1.00
Funders
- UK Research and Innovation
- CALIPSOplus
- Royal Society
- Engineering and Physical Sciences Research Council