v. 31 n. 2 (2018): Revista ION
Artigos

Estudo conformacional através de simulação computacional, espectroscópico, ONL, HOMO–LUMO e reactividade de 1,3,5-trifenilpirazol

Édgar Fabián Blanco-Acuña
Programa de Química, Universidad del Atlántico, km 7 Vía a Puerto Colombia, Barranquilla-Colombia.
Liddier Pérez-Hincapié
Programa de Química, Universidad del Atlántico, km 7 Vía a Puerto Colombia, Barranquilla-Colombia.
Alfredo Pérez-Gamboa
Programa de Química, Universidad del Atlántico, km 7 Vía a Puerto Colombia, Barranquilla-Colombia.
Grey Castellar-Ortega
Facultad de Ingeniería, Universidad Autónoma del Caribe, calle 90 n.° 46-112, Barranquilla-Colombia.
María Cely-Bautista
Facultad de Ingeniería, Universidad Autónoma del Caribe, calle 90 n.° 46-112, Barranquilla-Colombia.
Portada

Publicado 2019-01-17

Palavras-chave

  • química computacional,
  • teoria funcional de densidade (DFT),
  • 1,3,5-trifenilpirazol,
  • ótica não linear,
  • orbitais HOMO-LUMO,
  • descritores de reatividade
  • ...Mais
    Menos

Como Citar

Blanco-Acuña, Édgar F., Pérez-Hincapié, L., Pérez-Gamboa, A., Castellar-Ortega, G., & Cely-Bautista, M. (2019). Estudo conformacional através de simulação computacional, espectroscópico, ONL, HOMO–LUMO e reactividade de 1,3,5-trifenilpirazol. REVISTA ION, 31(2). https://doi.org/10.18273/revion.v31n2-2018004

Resumo

Os parâmetros estruturais do 1,3,5-trifenilpirazole foram determinados com DFT/cam-B3LYP com o conjunto de bases 6-311++G(d,p). Os resultados da estrutura molecular otimizada são apresentados e comparados com os dados de raios-X disponíveis da molécula ou moléculas muito semelhantes. Uma análise completa dos espectros observados das medições espectrais de FT-IR, RMN (1H e 13C) e absorção UV-Vis com TD-DFT na mesma função e conjunto de bases é fornecida. As propriedades NLO desta molécula também foram investigadas. As distribuições de cargas NPA e MEP estão correlacionadas. Os resultados calculados e os resultados experimentais são discutidos e correlacionados.

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