Tayupov M.M., Markova A.V., Safronov A.M., Rakhmeev R.G. Electron Affinity Evaluation Using Anion Lifetime for p-Coumaric and Coumarin-3-Carboxylic Acids

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https://doi.org/10.15688/mpcm.jvolsu.2023.2.6

Mansaf M. Tayupov
Junior Researcher, Laboratory of Atomic Collision Physics, Institute of Molecule and Crystal Physics,
Ufa Federal Research Center of the Russian Academy of Sciences
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https://orcid.org/0000-0002-2876-3910 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Angelina V. Markova
Junior Researcher, Laboratory of Atomic Collision Physics, Institute of Molecule and Crystal Physics,
Ufa Federal Research Center of the Russian Academy of Sciences
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https://orcid.org/0000-0002-7846-6500 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Aleksey M. Safronov
Junior Researcher, Laboratory of Atomic Collision Physics, Institute of Molecule and Crystal Physics,
Ufa Federal Research Center of the Russian Academy of Sciences
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https://orcid.org/0000-0002-2922-170X 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Rustam G. Rakhmeev
Candidate of Sciences (Physics and Mathematics), Senior Researcher, Laboratory of Atomic Collision Physics, Institute of Molecule and Crystal Physics,
Ufa Federal Research Center of the Russian Academy of Sciences
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https://orcid.org/0000-0003-3735-4622 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Abstract. The molecules of p-coumaric and coumarin-3-carboxylic acids were studied by the method of mass spectrometry of negative ions of resonant electron attachment. The average lifetime of negative molecular ions relative to spontaneous electron emission has been experimentally measured. With Arrhenius approximation, the value of the adiabatic electron affinity (EAa) was estimated. It is established that the theoretical values of EAa calculated by the B3LYP/6-31+G(d) method with minimal addition of diffuse functions as the difference of the total energies of the neutral molecule and the radical anion correlate well with the values of EAa obtained from the experiment.

Key words: toxicity, free radicals, resonant electron attachment, antioxidants. 

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Electron Affinity Evaluation Using Anion Lifetime for p-Coumaric and Coumarin-3-Carboxylic Acids by Tayupov M.M., Markova A.V., Safronov A.M., Rakhmeev R.G. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation. Vol. 26 No. 2 2023, pp. 62-71

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