Recent Progress in Dissociative Electron Attachment

Fabrikant, I. I.; Eden, S.; Mason, Nigel J.; Fedor, Juraj

doi:10.1016/bs.aamop.2017.02.002

Cited by 147 publications

(133 citation statements)

References 333 publications

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“…Localized structures, including hydrogen-bonded (H 2 SO 4 · · · H 2 O) and ion-pair (HSO − 4 · · · H 3 O + ) structures, are in excellent agreement with the literature (Re et al, 1999;Henschel et al, 2014). All calculations were performed with the Gaussian 09 software package (Frisch et al, 2013) and ABIN code was used for molecular dynamics (Hollas et al, 2015).…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 52%

“…However, some similarity in the electron attachment can be found between these two cases, namely the H 3 O + +e − recombination reaction of ion-pair and the caging of the dissociating molecules by the surrounding cluster environment. As already mentioned, the ion-pair formation efficiently increases the cross section for electron attachment and the electron attachment cross sections are very sensitive to the electron energies (Fabrikant et al, 2017;Lengyel et al, 2017b). Therefore, even if there are only few electrons available for the electron attachment reactions with the cluster particles in atmosphere, the interaction can be very efficiently enhanced by the high cross section, and these reactions may actually contribute to the total budget of the atmospheric HSO To support the experimental observation, the energetics for Reactions (5) and (6) were evaluated at the M06-2X/aug-ccpVDZ level and both hydrogen-bonded (H 2 SO 4 ··· H 2 O) and ion-pair (HSO − 4 · · · H 3 O + ) structures were considered in our calculations.…”

Section: Resultsmentioning

confidence: 93%

“…The electron attachment to these clusters with ion pair has a different character for two reasons. First, the incoming free electron can interact with the H 3 O + moiety or with the dipole of the ion-pair structure of the cluster increasing the electron attachment cross section (Fabrikant et al, 2017). Second, the attached electron will most likely recombine with the H 3 O + in the cluster generating H 2 O and H atom.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, even if there are only few electrons available for the electron attachment reactions with the cluster particles in atmosphere, the interaction can be very efficiently enhanced by the high cross section, and these reactions may actually contribute to the total budget of the atmospheric HSO To support the experimental observation, the energetics for Reactions (5) and (6) were evaluated at the M06-2X/aug-ccpVDZ level and both hydrogen-bonded (H 2 SO 4 ··· H 2 O) and ion-pair (HSO − 4 · · · H 3 O + ) structures were considered in our calculations. Note that the breaking of a specific bond upon the electron attachment primarily depends on the direction of the gradient of the anion potential energy hypersurface at the initial structure and does not necessarily depend on the asymptotic energetics (Fabrikant et al, 2017). However, the overall thermochemistry gives an overview of how much energy could be released upon the reaction.…”

Section: Resultsmentioning

confidence: 99%

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Electron-induced chemistry in microhydrated sulfuric acid clusters

2017

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Abstract. We investigate the mixed sulfuric acid-water clusters in a molecular beam experiment with electron attachment and negative ion mass spectrometry and complement the experiment by density functional theory (DFT) calculations. The microhydration of (H 2 SO 4 ) m (H 2 O) n clusters is controlled by the expansion conditions, and the electron attachment yields the main cluster ion series (H 2 SO 4 ) m (H 2 O) n HSO cluster ions point to an efficient caging of the H atom by the surrounding water molecules. The electron-energy dependencies exhibit an efficient electron attachment at low electron energies below 3 eV, and no resonances above this energy, for all the measured mass peaks. This shows that in the atmospheric chemistry only the low-energy electrons can be efficiently captured by the sulfuric acid-water clusters and converted into the negative ions. Possible atmospheric consequences of the acidic dissociation in the clusters and the electron attachment to the sulfuric acid-water aerosols are discussed.

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Section: Experimental and Theoretical Methodsmentioning

confidence: 52%

Section: Resultsmentioning

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Electron-induced chemistry in microhydrated sulfuric acid clusters

2017

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“…This is practically the state-of-the-art for the calculation of electronic resonance cross-sections, while for DEA probably the largest system studied is the one in [63]. Theoretical and experimental progress in DEA has been reviewed very recently [77].…”

Section: Dissociative Electron Attachment (Dea) In Nucleobasesmentioning

confidence: 99%

Interactions between low energy electrons and DNA: a perspective from first-principles simulations

Kohanoff¹,

McAllister²,

Tribello³

et al. 2017

J. Phys.: Condens. Matter

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Abstract. DNA damage caused by irradiation has been studied for many decades. Such studies allow us to better assess the dangers posed by radiation, and to increase the efficiency of the radiotherapies that are used to combat cancer. A full description of the irradiation process involves multiple size and time scales. It starts from the interaction of radiation -either photons or swift ions -with the biological medium. Such interactions cause electronic excitation and ionisation. The two main products of ionising radiation are thus electrons and radicals. Both of these species can cause damage to biological molecules, in particular DNA. In the long run, this molecular level damage can prevent cells from replicating and can hence lead to cell death. For a long time it was assumed that the main actors in the damage process were the radicals. However, experiments in a seminal paper by the group of Leon Sanche in 2000 showed that low-energy electrons (LEE), such as those generated when ionising biological targets, can also cause bond breaks in biomolecules, in particular strand breaks in plasmid DNA [1]. These results prompted a significant amount of experimental and theoretical work aimed at elucidating the role played by LEE in DNA damage.In this Topical Review we provide a general overview of the problem. We discuss experimental findings and theoretical results hand in hand with the aim of describing the physics and chemistry that occurs during the process of radiation damage, from the initial stages of electronic excitation, through the inelastic propagation of electrons in the medium, the interaction of electrons with DNA, and the chemical end-point effects on DNA. A very important aspect of this discussion is the consideration of a realistic, physiological environment. The role played by the aqueous solution and the amino acids from the histones in chromatin must be considered. Moreover, thermal fluctuations must be incorporated when studying these phenomena. Hence, a special place in this Topical Review is occupied by our recent first-principles molecular dynamics simulations that address the issue of how the environment favours or prevents LEEs from causing damage to DNA. We finish by summarising the conclusions achieved so far, and by suggesting a number of possible directions for further study.

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Radiation‐Induced Transfer of Charge, Atoms, and Energy within Isolated Biomolecular Systems

Chevalier,

Schlathölter,

Poully

2023

ChemBioChem

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In biological tissues, ionizing radiation interacts with a variety of molecules and the consequences include cell killing and the modification of mechanical properties. Applications of biological radiation action are for instance radiotherapy, sterilization or the tailoring of biomaterial properties. During the first femtoseconds to milliseconds after the initial radiation action, biomolecular systems typically respond by transfer of charge, atoms or energy. In the condensed phase, it is usually very difficult to distinguish direct effects from indirect effects. A straightforward solution for this problem is the use of gas‐phase techniques, for instance from the field of mass spectrometry. In this review, we survey mainly experimental but also theoretical work, focusing on radiation‐induced intra‐ and inter‐molecular transfer of charge, atoms and energy within biomolecular systems in the gas phase. Building blocks of DNA, proteins and saccharides, but also antibiotics are considered. The emergence of general processes as well as their timescales and mechanisms are highlighted.

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Recent Progress in Dissociative Electron Attachment

Cited by 147 publications

References 333 publications

Electron-induced chemistry in microhydrated sulfuric acid clusters

Electron-induced chemistry in microhydrated sulfuric acid clusters

Interactions between low energy electrons and DNA: a perspective from first-principles simulations

Radiation‐Induced Transfer of Charge, Atoms, and Energy within Isolated Biomolecular Systems

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