Explicit solvent modeling of NMR parameters of oximes in water and ionic liquids

• Autor(a) principal: Faria, Jéssica Amaral de
• Data de Publicação: 2018
• Tipo de documento: Dissertação
• Idioma: eng
• Título da fonte: Repositório Institucional da UFLA
• Texto Completo: http://repositorio.ufla.br/jspui/handle/1/29720
• topic: Dinâmica molecular; Líquido Iônico; RMN; Oxima; Sonda espectroscópica; Molecular dynamics; Ionic fluid; Oxime; Spectroscopic probe; Química

This work aims to employ the molecular dynamics and the theoretical calculation of NMR to investigate the theoretical and solvent effects on NMR parameters of oximes, in a sequential QM / MM approach. Using GROMACS software, a classic molecular dynamics simulation was performed for the 4-PAM oxime and 3-F-4-PAM using water and BMIM-BF4 as solvents using the OPLS form field. Subsequently calculations of quantum molecular dynamics and NMR were performed to identify the fluorine of 3-F-4-PAM oxime as a spectroscopic probe for the treatment of OP intoxication, using the Gaussian 09 software, with the methodology GIAO using the hybrid functional B3LYP and the basis set 6-31G(d,p). In this line, from our calculations, the use of ionic liquids can provide a reasonable trade-off between cost and accuracy for detection of modeling MRI contrast agents for AChE enzymes inhibited organophosphorus compounds.