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DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin. / Pankin, Dmitrii ; Smirnov, Mikhail ; Povolotckaia , Anastasia ; Povolotskiy, Alexey ; Borisov, Evgenii ; Moskovskiy, Maksim ; Gulyaev, Anatoly; Gerasimenko, Stanislav ; Aksenov, Aleksandr ; Litvinov, Maksim ; Dorochov , Alexey .

в: Materials, Том 15, № 2, 649, 15.01.2022.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Pankin, D, Smirnov, M, Povolotckaia , A, Povolotskiy, A, Borisov, E, Moskovskiy, M, Gulyaev, A, Gerasimenko, S, Aksenov, A, Litvinov, M & Dorochov , A 2022, 'DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin', Materials, Том. 15, № 2, 649. https://doi.org/10.3390/ma15020649

APA

Pankin, D., Smirnov, M., Povolotckaia , A., Povolotskiy, A., Borisov, E., Moskovskiy, M., Gulyaev, A., Gerasimenko, S., Aksenov, A., Litvinov, M., & Dorochov , A. (2022). DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin. Materials, 15(2), [649]. https://doi.org/10.3390/ma15020649

Vancouver

Pankin D, Smirnov M, Povolotckaia A, Povolotskiy A, Borisov E, Moskovskiy M и пр. DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin. Materials. 2022 Янв. 15;15(2). 649. https://doi.org/10.3390/ma15020649

Author

Pankin, Dmitrii ; Smirnov, Mikhail ; Povolotckaia , Anastasia ; Povolotskiy, Alexey ; Borisov, Evgenii ; Moskovskiy, Maksim ; Gulyaev, Anatoly ; Gerasimenko, Stanislav ; Aksenov, Aleksandr ; Litvinov, Maksim ; Dorochov , Alexey . / DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin. в: Materials. 2022 ; Том 15, № 2.

BibTeX

@article{1dae6213c8e84fa7876c18dc8180ab8a,
title = "DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin",
abstract = "This paper discusses the applicability of optical and vibrational spectroscopies for theidentification and characterization of the T-2 mycotoxin. Vibrational states and electronic structureof 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-deacetylcalonectrinis performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxinare determined. It is shown that theoretical studies of the structure and spectroscopic features oftrichothecene molecules facilitate the development of methods for the detection and characterizationof the metabolites.",
keywords = "Mid IR absorbance, 3-deacetylcalonectrin, T-2, Toxin, vibrational modes, UV-Vis absorbance, DFT calculations, Vibrational modes",
author = "Dmitrii Pankin and Mikhail Smirnov and Anastasia Povolotckaia and Alexey Povolotskiy and Evgenii Borisov and Maksim Moskovskiy and Anatoly Gulyaev and Stanislav Gerasimenko and Aleksandr Aksenov and Maksim Litvinov and Alexey Dorochov",
note = "Publisher Copyright: {\textcopyright} 2022 by the authors. Licensee MDPI, Basel, Switzerland.",
year = "2022",
month = jan,
day = "15",
doi = "10.3390/ma15020649",
language = "English",
volume = "15",
journal = "Materials",
issn = "1996-1944",
publisher = "MDPI AG",
number = "2",

}

RIS

TY - JOUR

T1 - DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

AU - Pankin, Dmitrii

AU - Smirnov, Mikhail

AU - Povolotckaia , Anastasia

AU - Povolotskiy, Alexey

AU - Borisov, Evgenii

AU - Moskovskiy, Maksim

AU - Gulyaev, Anatoly

AU - Gerasimenko, Stanislav

AU - Aksenov, Aleksandr

AU - Litvinov, Maksim

AU - Dorochov , Alexey

N1 - Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2022/1/15

Y1 - 2022/1/15

N2 - This paper discusses the applicability of optical and vibrational spectroscopies for theidentification and characterization of the T-2 mycotoxin. Vibrational states and electronic structureof 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-deacetylcalonectrinis performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxinare determined. It is shown that theoretical studies of the structure and spectroscopic features oftrichothecene molecules facilitate the development of methods for the detection and characterizationof the metabolites.

AB - This paper discusses the applicability of optical and vibrational spectroscopies for theidentification and characterization of the T-2 mycotoxin. Vibrational states and electronic structureof 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-deacetylcalonectrinis performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxinare determined. It is shown that theoretical studies of the structure and spectroscopic features oftrichothecene molecules facilitate the development of methods for the detection and characterizationof the metabolites.

KW - Mid IR absorbance

KW - 3-deacetylcalonectrin

KW - T-2

KW - Toxin

KW - vibrational modes

KW - UV-Vis absorbance

KW - DFT calculations

KW - Vibrational modes

UR - https://www.mdpi.com/1996-1944/15/2/649

UR - http://www.scopus.com/inward/record.url?scp=85122948318&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/b13a4cab-1e26-343b-95ba-8552c29e9bc2/

U2 - 10.3390/ma15020649

DO - 10.3390/ma15020649

M3 - Article

VL - 15

JO - Materials

JF - Materials

SN - 1996-1944

IS - 2

M1 - 649

ER -

ID: 91352635