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 - Archive ouverte HAL Access content directly
Journal Articles Journal of Physics B: Atomic, Molecular and Optical Physics Year : 2024

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

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.
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hal-04393948 , version 1 (15-01-2024)

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Darío Barreiro-Lage, Giuseppe Mattioli, Chiara Nicolafrancesco, Patrick Rousseau, Aleksandar Milosavljevic, et al.. 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. Journal of Physics B: Atomic, Molecular and Optical Physics, 2024, 57, pp.025101. ⟨10.1088/1361-6455/ad1d36⟩. ⟨hal-04393948⟩
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