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Unravelling molecular interactions in uracil clusters by XPS measurements assisted by ab initio and tight-binding simulations

Mattioli, Giuseppe ; Avaldi, Lorenzo ; Bolognesi, Paola ; Bozek, John D. ; Castrovilli, Mattea C. ; Chiarinelli, Jacopo ; Domaracka, Alicja ; Indrajith, Suvasthika ; Maclot, Sylvain LU and Milosavljević, Aleksandar R. , et al. (2020) In Scientific Reports 10(1).
Abstract

The C, N and O 1s XPS spectra of uracil clusters in the gas phase have been measured. A new bottom-up approach, which relies on computational simulations starting from the crystallographic structure of uracil, has been adopted to interpret the measured spectra. This approach sheds light on the different molecular interactions (H-bond, π-stacking, dispersion interactions) at work in the cluster and provides a good understanding of the observed XPS chemical shifts with respect to the isolated molecule in terms of intramolecular and intermolecular screening occurring after the core–hole ionization. The proposed bottom-up approach, reasonably expensive in terms of computational resources, has been validated by finite-temperature molecular... (More)

The C, N and O 1s XPS spectra of uracil clusters in the gas phase have been measured. A new bottom-up approach, which relies on computational simulations starting from the crystallographic structure of uracil, has been adopted to interpret the measured spectra. This approach sheds light on the different molecular interactions (H-bond, π-stacking, dispersion interactions) at work in the cluster and provides a good understanding of the observed XPS chemical shifts with respect to the isolated molecule in terms of intramolecular and intermolecular screening occurring after the core–hole ionization. The proposed bottom-up approach, reasonably expensive in terms of computational resources, has been validated by finite-temperature molecular dynamics simulations of clusters composed of up to fifty molecules.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Scientific Reports
volume
10
issue
1
article number
13081
publisher
Nature Publishing Group
external identifiers
  • pmid:32753713
  • scopus:85089084012
ISSN
2045-2322
DOI
10.1038/s41598-020-69947-3
language
English
LU publication?
yes
id
47d95fb5-cc75-48ff-9110-30152655163b
date added to LUP
2020-08-17 10:59:06
date last changed
2025-01-10 17:45:06
@article{47d95fb5-cc75-48ff-9110-30152655163b,
  abstract     = {{<p>The C, N and O 1s XPS spectra of uracil clusters in the gas phase have been measured. A new bottom-up approach, which relies on computational simulations starting from the crystallographic structure of uracil, has been adopted to interpret the measured spectra. This approach sheds light on the different molecular interactions (H-bond, π-stacking, dispersion interactions) at work in the cluster and provides a good understanding of the observed XPS chemical shifts with respect to the isolated molecule in terms of intramolecular and intermolecular screening occurring after the core–hole ionization. The proposed bottom-up approach, reasonably expensive in terms of computational resources, has been validated by finite-temperature molecular dynamics simulations of clusters composed of up to fifty molecules.</p>}},
  author       = {{Mattioli, Giuseppe and Avaldi, Lorenzo and Bolognesi, Paola and Bozek, John D. and Castrovilli, Mattea C. and Chiarinelli, Jacopo and Domaracka, Alicja and Indrajith, Suvasthika and Maclot, Sylvain and Milosavljević, Aleksandar R. and Nicolafrancesco, Chiara and Nicolas, Christophe and Rousseau, Patrick}},
  issn         = {{2045-2322}},
  language     = {{eng}},
  number       = {{1}},
  publisher    = {{Nature Publishing Group}},
  series       = {{Scientific Reports}},
  title        = {{Unravelling molecular interactions in uracil clusters by XPS measurements assisted by ab initio and tight-binding simulations}},
  url          = {{http://dx.doi.org/10.1038/s41598-020-69947-3}},
  doi          = {{10.1038/s41598-020-69947-3}},
  volume       = {{10}},
  year         = {{2020}},
}