Safronov A.M., Tayupov M.M., Markova A.V., Rakhmeev R.G. Study of Vacant Electronic States of Chemiluminescence Activators on the Example of 2-Cumaranone Molecules

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https://doi.org/10.15688/mpcm.jvolsu.2021.4.5

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

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

Angelina V. Markova
Research Assistant, Physics of Atomic Collisions Laboratory,
Institute of Molecule and Crystal Physics,
Ufa Federal Research Center RAS
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https://orcid.org/0000-0002-7846-6500 
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,
Ufa Federal Research Center RAS
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https://orcid.org/0000-0003-3735-4622 
Prosp. Octyabrya, 151, 450075 Ufa, Russian Federation

Abstract. 2-coumaranone molecules were studied by the method of mass spectrometry of negative ions of resonant capture of low (0-15 eV) electrons. This substance is widely used as a platform on which chemiluminescent probes are built. The analysis of the decay channels of molecular negative ions (OI) into stable fragments using the results of quantum chemical calculations in the approximation of the density functional theory allowed us to determine the most probable structures of fragmentation ions ([M – H]–, [M – 2H]–, [M – CO]–).

Key words: negative ion mass spectrometry, resonance electron attachment, quantum chemical calculations, chemiluminescence, biophysics.

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Study of Vacant Electronic States of Chemiluminescence Activators on the Example of 2-Cumaranone Molecules by Safronov A.M., Tayupov M.M., Markova A.V., Rakhmeev R.G. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation. Vol. 24 No. 4 2021, pp. 67-78

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