Year: 2024
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0231178
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
Awards: G1491185477, G1691618722, G2041947046, DTP 2018-19 University College London, G2573442069, Ultrafast Photochemical Dynamics in Complex Environments, G3263240160, G35061877, G3643827549, G3824261352, G5486038727, G6416462032, G7564478775, DTP 2016-2017 University College London, DTP 2020-2021 University College London
OpenAlex ID: W4403073080