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 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.

Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity

“…[43] The B3LYP hybrid functional with the Pople type triple-zeta split valence basis with polarization functions 6-311G(2d,p) was chosen as a calculation method. As shown earlier in a number of papers, [44][45][46] this approach allows us to predict accurately the vibrational properties of aromatic and polycyclic molecules. For the studied molecules, at the initial stage, the geometry optimization of the molecule was performed until the convergence conditions for the maximum and RMS values of atomic displacements and forces were met.…”

Investigation of Spectroscopic Peculiarities of Ergot-Infected Winter Wheat Grains

“…At the same time, optical spectroscopy methods have a number of advantages associated with a sufficiently high sensitivity to the structure of the studied substances, the possibility for resonant identification of biodamage by specific pigments (their presence or absence), the possibility of predicting the optical properties of fungal metabolites using density functional theory (DFT) methods and the relative simplicity and low cost of implementing devices based on practice, as well as the relatively quick analysis [ 14 , 15 , 16 , 17 , 18 , 19 ]. Moreover, the application of chemometric techniques allows one to identify implicit dependencies, reduce the data dimensions and highlight the higher-impact spectral regions.…”

Detection of Fusarium infected seeds of cereal plants by the fluorescence method

“…Importance in the identification of T-2 mycotoxin is the widespread production of foodstuffs from grains that are potentially susceptible to Fusarium spp . infection such as barley, wheat and oats [ 12 ]. Nowdays, it is used such method as immunochemical and chromatographic (gas chromatography, thin layer chromatography, high performance liquid chromatography) methods [ 13 ] and various methods of nuclear magnetic resonance [ 11 ] and X-ray diffraction spectroscopy for the identification and study of the structure of the T-2 toxin [ 12 ].…”