A combined theoretical and experimental study of small anthracene-water clusters

Estefania Rossich Molina, Bo Xu, Oleg Kostko, Musahid Ahmed*, Tamar Stein*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Water-cluster interactions with polycyclic aromatic hydrocarbons (PAHs) are of paramount interest in many chemical and biological processes. We report a study of anthracene monomers and dimers with water (up to four)-cluster systems utilizing molecular beam vacuum-UV photoionization mass spectrometry and density functional calculations. Structural loss in photoionization efficiency curves when adding water indicates that various isomers are generated, while theory indicates only a slight shift in energy in photoionization states of different isomers. Calculations reveal that the energetic tendency of water is to remain clustered and not to disperse around the PAH. Theoretically, we observe water confinement exclusively in the case of four water clusters and only when the anthracenes are in a cross configuration due to optimal OH⋯π interactions, indicating dependence on the size and structure of the PAH. Furthermore theory sheds light on the structural changes that occur in water upon ionization of anthracene, due to the optimal interactions of the resulting hole and water hydrogen atoms.

Original languageAmerican English
Pages (from-to)23106-23118
Number of pages13
JournalPhysical Chemistry Chemical Physics
Issue number38
StatePublished - 8 Aug 2022

Bibliographical note

Funding Information:
The Israel Science Foundation funded work at the Hebrew University under Grant No. 1941/20. Work at the Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231 through the Gas Phase Chemical Physics Program, Chemical Sciences Division. This research used resources of the Advanced Light Source, a Department of Energy (DOE) Office of Science User Facility under the same contract.

Publisher Copyright:
© 2022 The Royal Society of Chemistry.


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