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Title: Resonance electron interaction with five-membered heterocyclic compounds: Vibrational Feshbach resonances and hydrogen-atom stripping

Abstract

Low-energy (0–15 eV) resonance electron attachment to a series of five-membered heterocyclic rings (isoxazole, imidazole, pyrazole, pyrrole, 1-methyl-, and 2-methylimidazole) is studied under gas-phase conditions by means of electron transmission spectroscopy and dissociative electron attachment spectroscopy (DEAS). Experimental spectral features are assigned on the basis of Hartree-Fock and density functional theory calculations. Sharp features, with a width of less than 0.1 eV, observed in the electron transmission spectra of imidazole, pyrazole, and pyrrole close to 0.45 eV, i.e., well below the energy of their lowest-lying π* shape resonances detected at 1.90, 1.87, and 2.33 eV, respectively, are associated with formation of negative ion states bound by long-range electron-molecule interactions. Effective range theory calculations which include both dipolar and polarization interactions support this interpretation. In addition to the general observation of cleavage of the N–H bond at incident electron energies close to 2 eV, elimination of as many as three hydrogen atoms from the molecular negative ions is detected at higher energies by DEAS with the only exception of methylated imidazoles. This complex process is associated with ring opening and formation of diatomic hydrogen as one of the neutral fragments, as indicated by the calculations to satisfy the energetic requirements. Themore » present results are of importance for understanding the basic mechanisms of damages caused in living tissues by high-energy radiations.« less

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5]
+ Show Author Affiliations
  1. Russian Academy of Sciences (RAS), Ufa (Russian Federation)
  2. Univ. of Nebraska, Lincoln, NE (United States)
  3. Univ. of Bologna (Italy)
  4. Univ. of Notre Dame, IN (United States)
  5. St. Petersburg State Univ. (Russian Federation)
Publication Date:
Research Org.:
University of Notre Dame, IN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1609175
Alternate Identifier(s):
OSTI ID: 1546478
Grant/Contract Number:  
FC02-04ER15533
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 100; Journal Issue: 1; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Optics; Physics

Citation Formats

Pshenichnyuk, Stanislav A., Fabrikant, Ilya I., Modelli, Alberto, Ptasińska, Sylwia, and Komolov, Alexei S. Resonance electron interaction with five-membered heterocyclic compounds: Vibrational Feshbach resonances and hydrogen-atom stripping. United States: N. p., 2019. Web. doi:10.1103/physreva.100.012708.
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Pshenichnyuk, Stanislav A., Fabrikant, Ilya I., Modelli, Alberto, Ptasińska, Sylwia, & Komolov, Alexei S. Resonance electron interaction with five-membered heterocyclic compounds: Vibrational Feshbach resonances and hydrogen-atom stripping. United States. https://doi.org/10.1103/physreva.100.012708
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Pshenichnyuk, Stanislav A., Fabrikant, Ilya I., Modelli, Alberto, Ptasińska, Sylwia, and Komolov, Alexei S. Mon . "Resonance electron interaction with five-membered heterocyclic compounds: Vibrational Feshbach resonances and hydrogen-atom stripping". United States. https://doi.org/10.1103/physreva.100.012708. https://www.osti.gov/servlets/purl/1609175.
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@article{osti_1609175,
title = {Resonance electron interaction with five-membered heterocyclic compounds: Vibrational Feshbach resonances and hydrogen-atom stripping},
author = {Pshenichnyuk, Stanislav A. and Fabrikant, Ilya I. and Modelli, Alberto and Ptasińska, Sylwia and Komolov, Alexei S.},
abstractNote = {Low-energy (0–15 eV) resonance electron attachment to a series of five-membered heterocyclic rings (isoxazole, imidazole, pyrazole, pyrrole, 1-methyl-, and 2-methylimidazole) is studied under gas-phase conditions by means of electron transmission spectroscopy and dissociative electron attachment spectroscopy (DEAS). Experimental spectral features are assigned on the basis of Hartree-Fock and density functional theory calculations. Sharp features, with a width of less than 0.1 eV, observed in the electron transmission spectra of imidazole, pyrazole, and pyrrole close to 0.45 eV, i.e., well below the energy of their lowest-lying π* shape resonances detected at 1.90, 1.87, and 2.33 eV, respectively, are associated with formation of negative ion states bound by long-range electron-molecule interactions. Effective range theory calculations which include both dipolar and polarization interactions support this interpretation. In addition to the general observation of cleavage of the N–H bond at incident electron energies close to 2 eV, elimination of as many as three hydrogen atoms from the molecular negative ions is detected at higher energies by DEAS with the only exception of methylated imidazoles. This complex process is associated with ring opening and formation of diatomic hydrogen as one of the neutral fragments, as indicated by the calculations to satisfy the energetic requirements. The present results are of importance for understanding the basic mechanisms of damages caused in living tissues by high-energy radiations.},
doi = {10.1103/physreva.100.012708},
journal = {Physical Review A},
number = 1,
volume = 100,
place = {United States},
year = {Mon Jul 22 00:00:00 EDT 2019},
month = {Mon Jul 22 00:00:00 EDT 2019}
}
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https://doi.org/10.1103/physreva.100.012708
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Figures / Tables:

TABLE I TABLE I: Measured VAEs, dip-to-peak separations (in parentheses), HF/6-31G(d) VOEs and their scaled values (SVOEs) in a series of 5-membered heterocyclic compounds. All values are in eV. Cusp features are marked in bold.
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    TABLE IV : Part 2 (p. 30)table
    FIG. 1 (p. 31)figure
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