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Mathematical Physics and Computer Simulation, 2021 Volume 24, Issue 4, Pages 67–78 (Mi vvgum320)

Physics and astronomy

Study of vacant electronic states of chemiluminescence activators on the example of 2-cumaranone molecules

A. M. Safronov, M. M. Tayupov, A. V. Markova, R. G. Rakhmeev

Institute of Molecule and Crystal Physics, Ufa Federal Research Centre, Russian Academy of Sciences

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]–).

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

UDC: 543-51,544-971.62,54-128.2
BBK: 22.365

Received: 28.09.2021

DOI: 10.15688/mpcm.jvolsu.2021.4.5



© Steklov Math. Inst. of RAS, 2024