H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage - Publikacja - MOST Wiedzy

Twoje konto

zaloguj

Wyszukiwarka

H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage

Abstrakt

Radiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This work reports the first experimental study of the ion–molecule reactions of the H2O+ and OH+ ions, produced by photoionization with synchrotron radiation, with a furan (c-C4H4O) molecule, a template for deoxyribose sugar in DNA. The present experiments, performed as a function of the collision energy of the ions and the tunable photoionization energy, provide key parameters for the theoretical modelling of the effect of radiation dose, like the absolute cross sections for producing protonated furan (furanH+) and a radical cation (furan+), the most abundant products, which can amount up to 200 Å2 at very low collision energies (o1.0 eV). The experimental results show that furanH+ is more fragile, indicating how the protonation of the sugar component of the DNA may favor its dissociation with possible major radiosensitizing effects. Moreover, the ring opening of furanH+ isomers and the potential energy surface of the most important fragmentation channels have been explored by molecular dynamics simulations and quantum chemistry calculations. The results show that, in the most stable isomer of furanH+, the ring opening occurs via a low energy pathway with carbon–oxygen bond cleavage, followed by the loss of neutral carbon monoxide and the formation of the allyl cation CH2CHCH2 +, which instead is not observed in the fragmentation of furan+. At higher energies the ring opening through the carbon–carbon bond is accompanied by the loss of formaldehyde, producing HCCCH2 +, the most intense fragment ion detected in the experiments. This work highlights the importance of the secondary processes, like the ion–molecule reactions at low energies in the radiation damage due to their very large cross sections, and it aims to provide benchmark data for the development of suitable models to approach this low collision energy range.

Cytowania

  • 0

    CrossRef

  • 0

    Web of Science

  • 1

    Scopus

Autorzy (12)

Cytuj jako

Pełna treść

pobierz publikację
pobrano 43 razy
Wersja publikacji
Accepted albo Published Version
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1039/D3CP02772D
Licencja
Creative Commons: CC-BY-NC otwiera się w nowej karcie

Słowa kluczowe

Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS nr 25, strony 24643 - 24656,
ISSN: 1463-9076
Język:
angielski
Rok wydania:
2023
Opis bibliograficzny:
Ascenzi D., Erdmann E., Bolognesi P., Avaldi L., Castrovilli M. C., Thissen R., Romanzin C., Alcaraz C., Rabadan I., Mendez L., Díaz-Tendero S., Cartoni A.: H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage// PHYSICAL CHEMISTRY CHEMICAL PHYSICS -Vol. 25,iss. 36 (2023), s.24643-24656
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1039/d3cp02772d
Źródła finansowania:
  • Publikacja bezkosztowa
Weryfikacja:
Politechnika Gdańska

wyświetlono 91 razy

Publikacje, które mogą cię zainteresować

Ionization and fragmentation of furan molecules by electron collisions

2015

Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks

2017

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

2018

Decomposition of halogenated nucleobases by surface plasmon resonance excitation of gold nanoparticles

2020
Meta Tagi