Inner-shell photoelectron spectroscopy unveils the interplay between hydrogen bonds and π − π stacking in clusters of biomolecules in the gas phase: hypoxanthine clusters as a case study

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Abstract
We present a joint theoretical-experimental study on the inner-shell photoionization of hypoxanthine clusters in the gas phase. Simulations were performed using a computational strategy that combines molecular dynamics to explore the conformers of the clusters, density functional theory for geometry optimization and inner shell photoionization calculations. Two main intermolecular interactions are observed: hydrogen-bonds (HB) and π − π stacking. When increasing the cluster size, a combination of both kinds of interaction occurs. We show that such intermolecular interactions play a role in the chemical shift observed in X-ray photoemission spectroscopy experiments. In particular, we highlight the interplay between charge depletion and charge accumulation in regions where HBs stabilize the clusters.
Funding Information
  • European Cooperation in Science and Technology (CA18212)
  • Ministerio de Ciencia e Innovación (CEX2018-000805-M)

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