Navegando por Assunto "Infrared, State density"

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Espectroscopias RAMAN, IR, DOS, UV-Vis e dicroismo circular das toxinas (anatoxina-a, anatoxina-as, cilindrospermopsina, homoanatoxina-a e saxitoxina) das algas.
(Universidade Federal do Pará, 2024-02-02) LOBATO, Marinaldo Carvalho; COSTA, José Francisco da Silva; http://lattes.cnpq.br/9492719731740641; CHAVES NETO, Antônio Maia de Jesus; http://lattes.cnpq.br/3507474637884699
This thesis aims to understand Raman, IR, DOS, UV-Vis and Circular Dichroism spectroscopy of algal toxin molecules Anatoxin-a, Anatoxin-a(s), Cylindrospermopsin, Homoanatoxin-a and saxitoxin. The Gaussian 09W software was used for the theoretical calculations of energy minimization corresponding to the molecular mechanics method MM+ as well as the functional level B3lyp/6-311++G (d,p), used both in the optimization of the geometry and in the calculations of UV-Vis spectrometry, State Density and Circular Dichroism of non-solvent water molecules. The research results show relevant UV-Vis spectra, State Density, Circular Dichroism, Raman and Infrared in the elaboration of Tables that identify the modes of molecular vibrations of the aforementioned toxins, which lead to identifying the types of vibrations in each region contained in us specific wave compression intervals. Verify that each algal toxin presents a specific gap or that makes it possible to identify the one that presents the greatest reativity in relation to others (smallest gap) or greatest stability (largest gap). For the MEP (electrostatic potential map) it is possible to observe the region that presents the highest concentration of negative charges or that can be useful to identify regions of reaction between a toxin and a protein. The research was concluded considering an experimental comparison between the cylindrospermopsin toxin with graphical analyzes of two UV-Vis spectra that with a percentage of 0.5% of error, showing that based on B3lyp/6-311++G(d, p) selected was very significant for comparison between theoretical data in relation to experimental data.