Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene

Sérgio R. Domingos (), Denis S. Tikhonov (), Amanda L. Steber (), Patrick Eschenbach, Sebastien Gruet, Helgi R. Hrodmarsson, Kévin Martin, Gustavo A. Garcia, Laurent Nahon, Johannes Neugebauer, Narcis Avarvari and Melanie Schnell ()
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Sérgio R. Domingos: Deutsches Elektronen-Synchrotron DESY
Denis S. Tikhonov: Deutsches Elektronen-Synchrotron DESY
Amanda L. Steber: Deutsches Elektronen-Synchrotron DESY
Patrick Eschenbach: University of Münster
Sebastien Gruet: Deutsches Elektronen-Synchrotron DESY
Helgi R. Hrodmarsson: L’Orme des Merisiers
Kévin Martin: SFR MATRIX
Gustavo A. Garcia: L’Orme des Merisiers
Laurent Nahon: L’Orme des Merisiers
Johannes Neugebauer: University of Münster
Narcis Avarvari: SFR MATRIX
Melanie Schnell: Deutsches Elektronen-Synchrotron DESY

Nature Communications, 2024, vol. 15, issue 1, 1-8

Abstract: Abstract Polycyclic aromatic hydrocarbons (PAHs) are widely established as ubiquitous in the interstellar medium (ISM), but considering their prevalence in harsh vacuum environments, the role of ionisation in the formation of PAH clusters is poorly understood, particularly if a chirality-dependent aggregation route is considered. Here we report on photoelectron spectroscopy experiments on [4]helicene clusters performed with a vacuum ultraviolet synchrotron beamline. Aggregates (up to the heptamer) of [4]helicene, the smallest PAH with helical chirality, were produced and investigated with a combined experimental and theoretical approach using several state-of-the-art quantum-chemical methodologies. The ionisation onsets are extracted for each cluster size from the mass-selected photoelectron spectra and compared with calculations of vertical ionisation energies. We explore the complex aggregation topologies emerging from the multitude of isomers formed through clustering of P and M, the two enantiomers of [4]helicene. The very satisfactory benchmarking between experimental ionisation onsets vs. predicted ionisation energies allows the identification of theoretically predicted potential aggregation motifs and corresponding energetic ordering of chiral clusters. Our structural models suggest that a homochiral aggregation route is energetically favoured over heterochiral arrangements with increasing cluster size, hinting at potential symmetry breaking in PAH cluster formation at the scale of small grains.

Date: 2024
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DOI: 10.1038/s41467-024-48778-0

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