Search
Abstract
In this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form stable anions, the results are in a satisfactory agreement with the available, albeit sparse experimental data, if the diffuse functions are included in calculations. It was found that the 6-31+G* basis is sufficient and its further enlargement does not significantly change the results. At this level of theory, potential energy curves, supported by enthalpies of dissociation to the neutral and anion fragment, were also determined for the description of the dissociative electron attachment. According to B3LYP, the potential energy curves of the halogen bond are almost repulsive in halopyridines, whereas halopyrazine anions require small activation energy for dissociation. Vertical electron affinities, enthalpies and equilibrium C-X distances (X=H, Cl, Br) were also calculated using Møller-Plesset second-order perturbation theory.
Citations
-
4
CrossRef
-
0
Web of Science
-
4
Scopus
Cite as
Full text
- Publication version
- Accepted or Published Version
- License
-
open in new tab
Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
EUROPEAN PHYSICAL JOURNAL D
no. 75,
ISSN: 1434-6060 - Language:
- English
- Publication year:
- 2021
- Bibliographic description:
- Tańska N.: DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives// EUROPEAN PHYSICAL JOURNAL D -Vol. 75,iss. 4 (2021), s.132-
- DOI:
- Digital Object Identifier (open in new tab) 10.1140/epjd/s10053-021-00137-0
- Sources of funding:
-
- Grant oblliczeniowy CI TASK
- Verified by:
- Gdańsk University of Technology
seen 175 times
Recommended for you
Dissociative electron attachment to benzoic acid (C7H6O2)
- M. Zawadzki,
- P. Wierzbicka,
- J. Kopyra
Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
- L. Chomicz-Mańka,
- A. Czaja,
- K. Falkiewicz
- + 11 authors
Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
- M. Zawadzki,
- T. F. M. Luxford,
- J. Kočišek
Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
- M. Paszkiewicz-Gawron,
- S. Makurat,
- J. Rak
- + 6 authors