Estrutura cristalográfica e estudo semi-empírico da base de Schiff (E) 5-bromo-N3-(1-(4-clorofenil)etilideno)piridina-2,3-diamina
DOI:
https://doi.org/10.34117/bjdv9n3-229Keywords:
bases de Schiff, síntese, análise conformacional, parâmetros cristalográficosAbstract
A base de Schiff (E) 5-bromo-N3-(1-(4-clorofenil)etilideno)piridina-2,3-diamina foi sintetizada, caracterizada espectroscopicamente por RMN de 1H e FT-IR/ATR e sua estrutura no estado sólido foi determinada por difração de raios-X de monocristal. O composto cristaliza no grupo espacial P21/n e sua unidade assimétrica é constituída de duas unidades moleculares. Os parâmetros cristalográficos foram simulados usando o método semi-empírico PM6 e o estudo de análise conformacional MMFF. Os valores de R2 obtidos para os parâmetros indicaram boa concordância dos dados e a análise conformacional indicou três confôrmeros de menor energia.
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