Tayupov M.M., Rakhmeev R.G., Markova A.V., Safronov A.M. Methods of Dissociative Electron Capture Spectroscopy and Density Functional Theory for Modeling the Biological Activity of Quinoxalin Derivatives

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https://doi.org/10.15688/mpcm.jvolsu.2021.2.5

Mansaf M. Tayupov
Junior Researcher at physics of atomic collisions laboratory, Institute of Molecule and Crystal Physics, UFRC RAS
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https://orcid.org/0000-0002-2876-3910
October Ave., 151, 450075 Ufa, Russian Federation

Rustam G. Rakhmeev
Candidate of Physical and Mathematical Sciences, Research Scientist at physics of atomic collisions laboratory,
Institute of Molecule and Crystal Physics, UFRC RAS
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https://orcid.org/0000-0003-3735-4622
October Ave., 151, 450075 Ufa, Russian Federation

Angelina V. Markova
Research Assistant at physics of atomic collisions laboratory, Institute of Molecule and Crystal Physics, UFRC RAS
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https://orcid.org/0000-0002-7846-6500
October Ave., 151, 450075 Ufa, Russian Federation

Aleksey M. Safronov
Postgraduate Student at physics of atomic collisions laboratory, Institute of Molecule and Crystal Physics, UFRC RAS
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https://orcid.org/0000-0002-2922-170X
October Ave., 151, 450075 Ufa, Russian Federation

Abstract. The molecules of 2-methylquinoxalin and 2,3-dimethylquinoxalin were studied by mass spectrometry of negative ions of resonant capture of slow (0-15 eV) electrons. These compounds have antimicrobial, antifungal, bactericidal and preservative properties, and are widely used in medicine and
the food industry. The average lifetime of molecular negative ions (NI)relative to electron auto-cleavage is measured experimentally. The most probable structures of fragment ions ([M – H]–, formed during the decay of molecular NI, are revealed. Within the framework of the Arrhenius approximation, the value of the adiabatic electron affinity (EAa) was estimated. It is found that the theoretical values of EAa calculated by the B3LYP/6-31+G(d) method with minimal addition of diffuse functions as the difference between the total energies of the neutral molecule and the radical anion correlate with the values of EAa obtained from the experiment.

Key words: dissociative electron capture spectroscopy, quantum chemical calculations, resonant electron capture, toxic substances, cytochrome 450, medical preparations.

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Methods of Dissociative Electron Capture Spectroscopy and Density Functional Theory for Modeling the Biological Activity of Quinoxalin Derivatives by Tayupov M.M., Rakhmeev R.G., Markova A.V., Safronov A.M. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation. Vol. 24 No. 2 2021, pp. 54-67

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