DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

Dmitrii Pankin, Mikhail Smirnov, Anastasia Povolotckaia , Alexey Povolotskiy, Evgenii Borisov, Maksim Moskovskiy, Anatoly Gulyaev, Stanislav Gerasimenko, Aleksandr Aksenov, Maksim Litvinov, Alexey Dorochov

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

1 Цитирования (Scopus)
5 Загрузки (Pure)

Аннотация

This paper discusses the applicability of optical and vibrational spectroscopies for the
identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure
of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach.
A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin
is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin
are determined. It is shown that theoretical studies of the structure and spectroscopic features of
trichothecene molecules facilitate the development of methods for the detection and characterization
of the metabolites.
Язык оригиналаанглийский
Номер статьи649
Число страниц27
ЖурналMaterials
Том15
СостояниеОпубликовано - 2022

Fingerprint

Подробные сведения о темах исследования «DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin». Вместе они формируют уникальный семантический отпечаток (fingerprint).

Цитировать