Electronic and structural properties of 5-hydroxy-7-metoxyflavanone: A theoretical approach

• LUIS PADILLA-CAMPOS ^[1] ; RAMÓN A ZARATE ^[2]
  1. [1] Universidad de Antofagasta Facultad de Ciencias Básicas Departamento de Química
  2. [2] Universidad Católica del Norte Facultad de Ciencias Departamento de Física
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 61, Nº. 4, 2016, págs. 3267-3272
• Idioma: inglés
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• Resumen

  • Electronic and structural properties of two polymorphic modifications of 5-hydroxy-7-methoxyflavanone (pinostrobin) were theoretically investigated and compared with experimental crystallographic data. In the literature, four polymorphic modifications of pinostrobin had been reported. The present study has established that only two of them are relevant as they differ only in the position of the methoxy group whereas other structures are derived from the rotation of the phenyl group. Both structures differ in about 1.5 kJ/mol, but the activation energy of methoxy torsion was greater than 16 kJ/mol. In addition, both have similar electronic structures but it was established with slight differences in reactivity.