Determination of impurity modes in the spectra of dissociative electron attachmentby benzofuran-3(2H)-one and benzofuran-2(3H)-one molecules

Автор: Tayupov Mansaf M., Markova Angelina V., Safronov Aleksey M., Galeev Rustem V.

Журнал: Математическая физика и компьютерное моделирование @mpcm-jvolsu

Рубрика: Физика и астрономия

Статья в выпуске: 2 т.25, 2022 года.

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The method of negative ion mass spectrometry of resonant attachment of low energy electrons (0-15 eV) was used to identify and determine the type of impurities in the studied samples of benzofuran-3(2H)-one and benzofuran-2(3H)-one. An analysis of the decay channels of molecular negative ions (NIs) into stable fragments using the results of quantum-chemical calculations in the approximation of the density functional theory made it possible to determine the most probable structures of impurity molecules, as well as fragment ions ([M - H]-, [M - 2H]-, [M - СО]-).

Negative ion mass spectrometry, resonant electron capture, quantum chemical calculations, isomers, impurity modes

Короткий адрес: https://sciup.org/149140265

IDR: 149140265   |   DOI: 10.15688/mpcm.jvolsu.2022.2.5

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