Journal Article

PUBDB-2025-04980

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water

Pinacho, P.Extern*DESY* ; Perez Cuadrado, C. (Corresponding author)Extern*DESY* ; Stahn, M. ; Saragi, R. T. ; Hansen, A. ; Grimme, S. ; Lesarri, A. (Corresponding author) ; Schnell, M. (Corresponding author)CFEL*DESY*

2025
ACS Publications Washington, DC

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Please use a persistent id in citations: doi:10.1021/jacs.4c18276  doi:10.3204/PUBDB-2025-04980

Abstract: The observation of gas-phase water clusters has been instrumental in understanding water aggregation and cooperativity, paving the way for solvation models in the bulk. However, the characterization of hydrogen sulfide self-aggregation is still largely unexplored. Here, we investigate two mixed pentamers of hydrogen sulfide and water to examine the influence of the weaker, dispersion-based and less directional interactions caused by hydrogen sulfide. Unprecedented structural resolution was obtained by combination of jet-cooled broadband rotational spectroscopy and quantum-chemical calculations. Specifically, we compare the 4:1 and 1:4 hydrogen sulfide - water pentamers, offering comparison with the prototype homoclusters. Important structural differences are revealed in the hydrogen sulfide clusters, which reorganize to compensate for the weaker sulfur-centered hydrogen bonds. The noncovalent interactions in the pentamers were rationalized using density functional theory and reduced electronic density calculations. Moreover, a comprehensive many-body decomposition energy analysis revealed significant variations in molecule two- and three-body contributions to the total interaction energy based on the relative proportions of H$_2$O and H$_2$S. These findings offer new insights into the distinct cooperative forces in water and hydrogen sulfide clusters. The results will improve our understanding and modeling of sulfur-centered hydrogen bonds, which may be useful across various research fields, including protein folding, molecular aggregation, materials science, and computational benchmarking.

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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
; ; ; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 15 ; Index Chemicus ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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