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The disulfide-centered hydrogen bonds in the three different model systems of diethyl disulfide⋅⋅⋅H2 O/H2 CO/HCONH2 clusters were characterized by high-resolution Fourier transform microwave spectroscopy and quantum chemical computations. The global minimum energy structures for each cluster are experimentally observed and are characterized by one of the three different S-S⋅⋅⋅H-C/N/O disulfide-centered hydrogen bonds and two O⋅⋅⋅H-C hydrogen bonds. Non-covalent interaction and natural bond orbital analyses further confirm the experimental observations. The symmetry-adapted perturbation theory (SAPT) analysis reveals that electrostatic is dominant in diethyl disulfide⋅⋅⋅H2 O/HCONH2 clusters being consistent with normal hydrogen bonds, whilst dispersion takes over in diethyl disulfide⋅⋅⋅H2 CO cluster. Our study gives accurate structural parameters for the disulfide bond involved non-covalent clusters providing important benchmarking data for the theoretical evaluation of more complex systems. © 2020 Wiley-VCH GmbH.


Xiaolong Li, Tao Lu, Daniel A Obenchain, Jiaqi Zhang, Sven Herbers, Jens-Uwe Grabow, Gang Feng. The Characteristics of Disulfide-Centered Hydrogen Bonds. Angewandte Chemie (International ed. in English). 2021 Mar 08;60(11):5838-5842

PMID: 33258264

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