Fungal pigments on paper: Raman and quantum chemistry studies of Alternaria Sp

Volkov, Victor V.; Perry, Carole C.

doi:10.1016/j.dyepig.2021.109719

Cited by 7 publications

(2 citation statements)

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“…An additional advantage of IR spectroscopy is connected with its sensitivity for detecting polar groups. Raman spectroscopy, in turn, is especially promising due to the possibility of noncontact and nondestructive research, having the possibility of resonant amplification of scattered light under certain resonant conditions [33].…”

Section: Introductionmentioning

confidence: 99%

“…The ability to model the structure and its properties using quantum chemistry and molecular dynamics methods makes it possible to predict and explain the chemical properties of compounds without resorting to expensive and time-consuming experiments, as well as to predict their interactions with media such as solvents or proteins [3,33,34]. The investigation of stable states of a bioactive molecule can also be promising for modifying its biological activity by heating or laser exposure.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Investigation of Anhydrofusarubin: Structural and Optical Properties

Pankin,

Povolotckaia,

Smirnov

et al. 2023

Crystals

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Anhydrofusarubin is a naphthoquinone pigment synthesized by a number of Fusarium genus fungi. Being a biologically active substance, it demonstrates promising antibiotic properties and rather good hypothetical effectiveness against certain types of cancer. In this regard, an important task arises to study the structural properties and spectral manifestation of Anhydrofusarubin in order to identify and characterize this substance in terms of synthesis and application purposes. In this regard, the aim of the article was to study the structure of the Anhydrofusarubin molecule and its structure-property correlation. The density functional theory was used to investigate the optical properties and stability of the molecular structures. The computational results obtained with B3LYP and wb97XD exchange correlation functionals and the triple zeta basis sets were compared with available experimental data. In addition to the ground state structure, a tautomer with slightly higher energy (by 0.78–0.9 kcal/mol) and a relatively small potential barrier was found. Also, the investigation of flexibility of the pyran ring reveals the presence of two conformational enantiomer forms, being in good agreement with the recent experimental data on the crystal structure. The vibrational and UV-visible absorption spectra were simulated and interpreted.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%