Electron Scattering from Pyridine

Sieradzka, Agnieszka; Blanco, F.; Fuß, Martina; Mašín, Zdeněk; Gorfinkiel, Jimena D.; Garcı́a, Gustavo

doi:10.1021/jp503665a

Cited by 28 publications

(67 citation statements)

References 55 publications

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“…[65][66][67][68][69][70][71][72] The results presented here agree qualitatively with most of these calculations. In particular, the SE results for pyrazine and pyrimidine are compared the R-matrix results of Mašín and Gorfinkiel 68 in Table XI.…”

Section: B Low Energy Resonances Of Some Nitrogen-containing Heterocsupporting

confidence: 88%

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

White

Head‐Gordon

McCurdy

2015

The Journal of Chemical Physics

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The method of complex basis functions for computing positions and widths of molecular resonances is revisited. An open-ended and efficient implementation is described. The basis set requirements of the complex basis are investigated within the computationally inexpensive static-exchange approximation, and the results of this investigation lead to a hierarchy of basis sets for complex basis function calculations on small molecules. These basis sets are then applied in static-exchange calculations on some larger molecules with multiple low energy shape resonances: carbon tetrafluoride, benzene, pyridine, pyrimidine, pyrazine, and s-triazine. The results indicate that more sophisticated methods using complex basis functions are worth pursuing in the search for accurate and computationally feasible methods for computing resonance energies in molecular systems.

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Section: B Low Energy Resonances Of Some Nitrogen-containing Heterocsupporting

confidence: 88%

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

White

Head‐Gordon

McCurdy

2015

The Journal of Chemical Physics

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“…To our knowledge, the experimental TCS data below 13 eV are not available in the literature. The observed low-energy features in our TCS were explained based on findings of previous experiments [8][9][10][11][12] and computations [19,20]. The current electron-scattering TCS results for the pyridine [C 5 H 5 N] molecule were then compared to experimental TCS data [27,28] for its isoelectronic 6-membered ring counterpart benzene [C 6 H 6 ]; the substituent effect is discussed.…”

Section: Introductionmentioning

confidence: 70%

Cross sections for electron collision with pyridine [C₅H₅N] molecule

et al. 2018

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The absolute grand -total cross section (TCS) for electron scattering from pyridine, C 5 H 5 N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electrontransmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric dipole moment; the cross section generally decreases with rising energy, except for the 3-20 eV range, where a broad enhancement peaked near 8.5 eV is clearly visible. Below 10 eV, some weak structures which can be attributed to resonant scattering processes are also discernible.The present TCS energy dependence is compared with TCS experimental data obtained recently for energies above 13 eV by Traoré Dubuis et al. [26]. The TCS for pyridine has been confronted with TCS for benzene to search how the replacement of the CH group in the benzene ring with the nitrogen atom influences the electron scattering process. In addition, for pyridine and its halogenated derivatives: 2-chloropyridine [2-C 5 H 4 ClN] and 2-bromopyridine [2-C 5 H 4 BrN], integral elastic (ECS) and ionization (ICS) cross sections have been calculated at intermediate and high electron-impact energies within semiempirical approaches. For pyridine the sum of ECS and ICS is in reasonable agreement with the measured TCS above 40 eV.

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“…[72,73], but mostly from the point of view of ground state electronic structure calculations, which will be reviewed later. Full scattering R-Matrix calculations have been performed for systems as large as single DNA nucleobases in vacuum [74,75], and microsolvated by up 5 water molecules [76]. 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].…”

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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Electron Scattering from Pyridine

Cited by 28 publications

References 55 publications

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Cross sections for electron collision with pyridine [C₅H₅N] molecule

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

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Electron Scattering from Pyridine

Cited by 28 publications

References 55 publications

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

Cross sections for electron collision with pyridine [C5H5N] molecule

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

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Product

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Cross sections for electron collision with pyridine [C₅H₅N] molecule