Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/11275
Title: Modelagem molecular de sensores químicos fluorescentes derivados de oximas para detecção de organofosforados
Other Titles: Molecular modeling of fluorescent chemical sensors oximes derivatives for the detection of organophosphorus compounds
Authors: Ramalho, Teodorico de Castro
Cunha, Elaine Fontes Ferreira da
Santos, Mírian Aparecida Isidro dos
Keywords: Compostos organofosforados
Fluorescência
Oximas
Organophosphorus compounds
Fluorescence
Oximes
Issue Date: 16-Jun-2016
Publisher: Universidade Federal de Lavras
Citation: SILVA, E. F. Modelagem molecular de sensores químicos fluorescentes derivados de oximas para detecção de organofosforados. 2016. 83 p. Dissertação (Mestrado Multicêntrico em Química de Minas Gerais)-Universidade Federal de Lavras, Lavras, 2016.
Abstract: Organophosphates (OPs) are organic compounds largely used in agriculture, as well as chemical weapons. Its use in agriculture is due to its insecticide properties. Its employment as chemical weapon is associated to the inhibition of the enzyme acetylcholinesterase, promoting the cholinergic syndrome. In this context, the quick detection of this class of compounds is crucial for an effective treatment. In this perspective, compound 1was employed for detecting the OPs, using nerve agents such as Ciclosarin, Sarin, Soman, GV, VG, VM, VX, DFP and DCP, by means of fluorescent emission. Thermodynamic and kinetic parameters, as well as spectroscopic properties of the complexes formed between the OPs and compound 1, were assessed by theoretical calculations. With the results obtained, we verified that only DCP, GV and VG emit fluorescence on solvents hexane, toluene, chloroform, DCM, methanol, acetonitrile , water and DMSO. The thermodynamic paramet ers indicate negative values for ΔG for VX for the reaction with 1, while Sarin and Ciclosarin reveal the smaller values for ΔG‡, being kinetically favorable and presenting higher reactivity.
URI: http://repositorio.ufla.br/jspui/handle/1/11275
Appears in Collections:Multicêntrico em Química de Minas Gerais - Mestrado (Dissertações)



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