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

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...

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Detalles Bibliográficos
Autores principales: Pankin, Dmitrii, Smirnov, Mikhail, Povolotckaia, Anastasia, Povolotskiy, Alexey, Borisov, Evgenii, Moskovskiy, Maksim, Gulyaev, Anatoly, Gerasimenko, Stanislav, Aksenov, Aleksandr, Litvinov, Maksim, Dorochov, Alexey
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8780109/
https://www.ncbi.nlm.nih.gov/pubmed/35057366
http://dx.doi.org/10.3390/ma15020649

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8780109/
https://www.ncbi.nlm.nih.gov/pubmed/35057366
http://dx.doi.org/10.3390/ma15020649

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