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000491350 1001_ $$0P:(DE-HGF)0$$aSteber, Amanda L.$$b0
000491350 245__ $$aRotational Dive into the Water Clusters on a Simple Sugar Substrate
000491350 260__ $$aWashington, DC$$bNational Acad. of Sciences$$c2023
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000491350 520__ $$aMost biomolecular activity takes place in aqueous environments, and it is stronglyinfluenced by the surrounding water molecules. The hydrogen bond networks that thesewater molecules form are likewise influenced by their interactions with the solutes, andthus, it is crucial to understand this reciprocal process. Glycoaldehyde (Gly), oftenconsidered the smallest sugar, represents a good template to explore the first steps ofsolvation and determine how the organic molecule shapes the structure and hydrogenbond network of the solvating water cluster. Here we report a broadband rotationalspectroscopy study on the stepwise hydration of Gly with up to six water molecules.We reveal the preferred hydrogen bond networks formed when water molecules start toform three-dimensional topologies around an organic molecule. We observe that waterself-aggregation prevails even in these early stages of microsolvation. These hydrogenbond networks manifests themselves through the insertion of the small sugar monomerin the pure water cluster in a way in which the oxygen atom framework and hydrogenbond network resemble those of smallest three-dimensional pure water clusters. Ofparticular interest is the identification, in both the penta- and hexa-hydrate, of thepreviously observed prismatic pure water heptamer motif. Our results show that somespecific hydrogen bond networks are preferred and survive the solvation of a smallorganic molecule, mimicking those of pure water clusters. A many-body decompositionanalysis of the interaction energy is also performed to rationalize the strength of aparticular hydrogen bond, and it successfully confirms the experimental findings.
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000491350 7001_ $$0P:(DE-HGF)0$$aTemelso, Berhane$$b1
000491350 7001_ $$0P:(DE-HGF)0$$aKisiel, Zbigniew$$b2
000491350 7001_ $$0P:(DE-H253)PIP1013514$$aSchnell, Melanie$$b3$$eCorresponding author
000491350 7001_ $$0P:(DE-H253)PIP1023832$$aPerez Cuadrado, Cristobal$$b4$$eCorresponding author
000491350 773__ $$0PERI:(DE-600)1461794-8$$a10.1073/pnas.2214970120$$gVol. 120, no. 9, p. e2214970120$$n9$$pe2214970120$$tProceedings of the National Academy of Sciences of the United States of America$$v120$$x0027-8424$$y2023
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