Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 5838-5842 |
| Seitenumfang | 5 |
| Fachzeitschrift | Angewandte Chemie |
| Jahrgang | 60 |
| Ausgabenummer | 11 |
| Frühes Online-Datum | 30 Nov. 2020 |
| Publikationsstatus | Veröffentlicht - 1 März 2021 |
Abstract
The disulfide-centered hydrogen bonds in the three different model systems of diethyl disulfide⋅⋅⋅H2O/H2CO/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⋅⋅⋅H2O/HCONH2 clusters being consistent with normal hydrogen bonds, whilst dispersion takes over in diethyl disulfide⋅⋅⋅H2CO 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.
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- Chemische Verfahrenstechnik (insg.)
- Katalyse
- Chemie (insg.)
- Allgemeine Chemie
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in: Angewandte Chemie , Jahrgang 60, Nr. 11, 01.03.2021, S. 5838-5842.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - The Characteristics of Disulfide-Centered Hydrogen Bonds
AU - Li, Xiaolong
AU - Lu, Tao
AU - Obenchain, Daniel A.
AU - Zhang, Jiaqi
AU - Herbers, Sven
AU - Grabow, Jens Uwe
AU - Feng, Gang
N1 - Funding Information: Financial supports from Chongqing University, Graduate student research and innovation foundation of Chongqing (CYB19033), the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen are acknowledged. X. Li and T. Lu thank the China Scholarships Council (CSC) for support. DAO thanks the Alexander von Humboldt Stiftung for funding. Dr. Q. Gou and Dr. G.-L. Hou are acknowledged for providing comments on the manuscript.
PY - 2021/3/1
Y1 - 2021/3/1
N2 - The disulfide-centered hydrogen bonds in the three different model systems of diethyl disulfide⋅⋅⋅H2O/H2CO/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⋅⋅⋅H2O/HCONH2 clusters being consistent with normal hydrogen bonds, whilst dispersion takes over in diethyl disulfide⋅⋅⋅H2CO 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.
AB - The disulfide-centered hydrogen bonds in the three different model systems of diethyl disulfide⋅⋅⋅H2O/H2CO/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⋅⋅⋅H2O/HCONH2 clusters being consistent with normal hydrogen bonds, whilst dispersion takes over in diethyl disulfide⋅⋅⋅H2CO 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.
KW - disulfide bond
KW - hydrogen bonding
KW - microwave spectroscopy
KW - quantum chemical calculations
KW - sulfur non-covalent interactions
UR - http://www.scopus.com/inward/record.url?scp=85099992885&partnerID=8YFLogxK
U2 - 10.1002/anie.202014364
DO - 10.1002/anie.202014364
M3 - Article
AN - SCOPUS:85099992885
VL - 60
SP - 5838
EP - 5842
JO - Angewandte Chemie
JF - Angewandte Chemie
SN - 1433-7851
IS - 11
ER -