Title: Diamondoid ether clusters in helium nanodroplets

DOI: https://doi.org/10.1039/D3CP00489A

Working Group: WG2, WG4, WG5

Grant Period: 1-10-2022 to 31-10-2023

Grant Period Goal (number): GPG3 and GPG5

Covered deliverables from the MoU (number): 2.5.2 , 4.6.3 , 5.4.2

Delivered computational code associated wih the publication (name):

Date: 03/15/2023

Countries involved: Auatria and Croatia

Number of female/young/ITC coauthors: 4/4/4

Abstract: Diamondoid ethers were introduced into superfluid helium nanodroplets and the resulting clusters were analyzed by time-of-flight mass spectrometry. Clusters of higher abundances (magic number clusters) were identified and the corresponding potential cluster geometries were obtained from GFN2-xTB and DFT computations. We found that the studied diamondoid ethers readily self-assemble in helium nanodroplets and that London dispersion attraction between hydrocarbon subunits acts as a driving force for cluster formation. On the other hand, hydrogen bonding between ether oxygens and trace water molecules fosters the eventual breakdown of the initial supramolecular aggregate.