Tayupov M.M., Rakhmeev R.G., Asfandiarov N.L., Pshenichnyuk S.A. Determination of Electron Affinity on Baseof Experimentally Measured Lifetime of Molecular Negativa Ions of Coumarin Derivatives

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https://doi.org/10.15688/mpcm.jvolsu.2020.3.5

Mansaf M. Tayupov
Junior Researcher, Physics of Atomic Collisions Laboratory,
Institute of Molecule and Crystal Physics, UFRC RAS
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https://orcid.org/0000-0002-2876-3910 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Rustam G. Rakhmeev
Candidate of Physical and Mathematical Sciences, Researcher, Physics of Atomic
Collisions Laboratory,
Institute of Molecule and Crystal Physics, UFRC RAS
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Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Nail L. Asfandiarov
Doctor of Physical and Mathematical Sciences, Head Of Physics of Atomic Collisions
Laboratory,
Institute of Molecule and Crystal Physics, UFRC RAS
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Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Stanislav A. Pshenichnyuk
Doctor of Physical and Mathematical Sciences, Head Of Institute of Molecule and
Crystal Physics, UFRC RAS,
Institute of Molecule and Crystal Physics, UFRC RAS
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Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Abstract. Resonance attachment of low-energy (0–15 eV) electrons to molecules of 4.7- and 6.7-dihydroxycoumarin was investigated by means of negative ion mass spectrometry. These natural compounds possess biological activity associated with antioxidant and bactericidal properties. The most probable structures of the fragment negative ions ([M – H]–, [M – 2H]–, [M – СО]–, [M – СОH]–, [M – СООH]– etc.) were predicted by means of analysis of decay channels for the molecular negative ions using the results of density functional theory calculations. Mean lifetime for molecular negative ions of 4.7-dihydroxycoumarin relative to electron autodetachment was measured. The adiabatic electron affinity (EAa) was estimated in the framework of the Arrhenius approximation. It was found that EAa values calculated at B3LYP/6-31+G(d) level with minimal addition of diffuse functions as a difference between the total energies of a neutral molecule and its radical anion correlate with experimental EAa values.

Key words: negative ion mass spectrometry, resonance electron attachment, quantum chemical calculations, coumarins, organic electronics.

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Determination of Electron Affinity on Baseof Experimentally Measured Lifetime of Molecular Negativa Ions of Coumarin Derivatives by Tayupov M.M., Rakhmeev R.G., Asfandiarov N.L., Pshenichnyuk S.A. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation. Vol. 23 No. 3 2020, pp. 45-59

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