Decomposition of triazole and 3-nitrotriazole upon low-energy electron attachment

Saqib, Muhammad; Izadi, Farhad; Isierhienrhien, Leon U.; Ončák, Milan; Denifl, Stephan

doi:10.1039/d3cp01162c

“…The most probable neutral water cluster size at each chosen condition corresponded to that of the anionic cluster size studied. The doped droplets passed another aperture of 2 mm diameter and entered the main vacuum chamber where they were crossed with an electron beam generated by a home-built hemispherical electron monochromator [31]. The energy resolution of electron beam was about 100 meV (full-width-half-maximum) at electron currents of about 30-50 nA.…”

Section: Methodsmentioning

confidence: 99%

“…In the present study, the electron energy scale was calibrated via the well-known ∼ 0 eV resonance of SF 6 leading to the formation of SF 6 − [32]. This calibration procedure is equivalent to the one with CCl 4 mentioned in [31]. Anions were extracted by a weak electric field into the entrance of a quadrupole mass filter.…”

Section: Methodsmentioning

confidence: 99%

Evolution of the resonances of small water cluster anions (H₂O) _n _⩽19 ⁻ in helium droplets upon attachment of electrons

Maalouf,

Mahmoodi-Darian,

Denifl

2023

J. Phys. B: At. Mol. Opt. Phys.

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Using a high-resolution electron monochromator, we have studied the formation of (H2O)n≤19– cluster ions upon collisions of free low-energy electrons with water clusters embedded in helium droplets. The anion efficiency curves as a function of the initial electron energy have been measured for the cluster sizes n = 2-8, 10, 13, 16 and 19. The present experimental results show that the shape of the resonance yields is dependent on the size of the water cluster anion. The results are discussed in terms of the different electron states available for the excess electron from a linear cluster structure to 3-dimentional cluster structures as the number of water molecules within the cluster increases.

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Dissoziative Elektronenanlagerungsdynamik eines vielversprechenden Krebsmedikaments zeigt sein Potential als Radiosensitizer

Izadi,

Luxford,

Sedmidubská

et al. 2024

Angewandte Chemie

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2‐Bromo‐1‐(3,3‐dinitroazetidin‐1‐yl)ethan‐1‐one (RRx‐001) is a hypoxic cell chemotherapeutics with already demonstrated synergism in combined chemo‐radiation therapy. The interaction of the compound with secondary low‐energy electrons formed in large amounts during the physico‐chemical phase of the irradiation may lead to these synergistic effects. The present study focuses on the first step of RRx‐001 interaction with low‐energy electrons in which a transient anion is formed and fragmented. Combination of two experiments allows us to disentangle the decay of the RRx‐001 anion on different timescales. Sole presence of the electron initiates rapid dissociation of NO2 and HNO2 neutrals while NO2– and Br– anions are produced both directly and via intermediate complexes. Based on our quantum chemical calculations, we propose that bidirectional intersystem crossing between π*(NO2) and σ*(C–Br) states explains the experimental spectra. The fast dynamics monitored will impact the condensed phase chemistry of the anion as well.

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Dissociative Electron Attachment Dynamics of a Promising Cancer Drug Indicates Its Radiosensitizing Potential

Izadi,

Luxford,

Sedmidubská

et al. 2024

Angew Chem Int Ed

2

0

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2‐Bromo‐1‐(3,3‐dinitroazetidin‐1‐yl)ethan‐1‐one (RRx‐001) is a hypoxic cell chemotherapeutics with already demonstrated synergism in combined chemo‐radiation therapy. The interaction of the compound with secondary low‐energy electrons formed in large amounts during the physico‐chemical phase of the irradiation may lead to these synergistic effects. The present study focuses on the first step of RRx‐001 interaction with low‐energy electrons in which a transient anion is formed and fragmented. Combination of two experiments allows us to disentangle the decay of the RRx‐001 anion on different timescales. Sole presence of the electron initiates rapid dissociation of NO2 and HNO2 neutrals while NO2– and Br– anions are produced both directly and via intermediate complexes. Based on our quantum chemical calculations, we propose that bidirectional intersystem crossing between π*(NO2) and σ*(C–Br) states explains the experimental spectra. The fast dynamics monitored will impact the condensed phase chemistry of the anion as well.

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Decomposition of triazole and 3-nitrotriazole upon low-energy electron attachment

Abstract: Compounds based on nitrotriazole have been studied for application as potential radiosensitizers for the treatment of tumors and as energetic material. In the former application, initial reduction of the compounds...

Cited by 6 publications

References 58 publications

Evolution of the resonances of small water cluster anions (H₂O) _n _⩽19 ⁻ in helium droplets upon attachment of electrons

Evolution of the resonances of small water cluster anions (H₂O) _n _⩽19 ⁻ in helium droplets upon attachment of electrons

Dissoziative Elektronenanlagerungsdynamik eines vielversprechenden Krebsmedikaments zeigt sein Potential als Radiosensitizer

Dissociative Electron Attachment Dynamics of a Promising Cancer Drug Indicates Its Radiosensitizing Potential

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Decomposition of triazole and 3-nitrotriazole upon low-energy electron attachment

Abstract: Compounds based on nitrotriazole have been studied for application as potential radiosensitizers for the treatment of tumors and as energetic material. In the former application, initial reduction of the compounds...

Cited by 6 publications

References 58 publications

Evolution of the resonances of small water cluster anions (H2O) n ⩽19 − in helium droplets upon attachment of electrons

Evolution of the resonances of small water cluster anions (H2O) n ⩽19 − in helium droplets upon attachment of electrons

Dissoziative Elektronenanlagerungsdynamik eines vielversprechenden Krebsmedikaments zeigt sein Potential als Radiosensitizer

Dissociative Electron Attachment Dynamics of a Promising Cancer Drug Indicates Its Radiosensitizing Potential

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Product

Resources

About

Evolution of the resonances of small water cluster anions (H₂O) _n _⩽19 ⁻ in helium droplets upon attachment of electrons

Evolution of the resonances of small water cluster anions (H₂O) _n _⩽19 ⁻ in helium droplets upon attachment of electrons