A theoretical and experimental study on the potential luminescent and biological activities of diaminodicyanoquinodimethane derivatives

Edison Rafael Jiménez, Manuel Caetano, Nelson Santiago, F. Javier Torres, Thibault Terencio, Hortensia Rodríguez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)


Recently, several studies have demonstrated that diaminodicyanoquinone derivatives (DADQs) could present interesting fluorescence properties. Furthermore, some DADQs under the solid state are capable of showing quantum yields that can reach values of 90%. Besides, the di-aminodiacyanoquinone core represents a versatile building block propense either to modification or integration into different systems to obtain and provide them unique photophysical features. Herein, we carried out a theoretical study on the fluorescence properties of three different diamin-odicyanoquinodimethane systems. Therefore, time-dependent density functional theory (TD-DFT) was used to obtain the values associated with the dipole moments, oscillator strengths, and the conformational energies between the ground and the first excited states of each molecule. The results suggest that only two of the three studied systems possess significant luminescent properties. In a further stage, the theoretical insights were confirmed by means of experimental measurements, which not only retrieved the photoluminescence of the DADQs, but also suggest a preliminary and promising antibacterial activity of these systems.

Idioma originalInglés estadounidense
Número de artículo446
Páginas (desde-hasta)1-12
Número de páginas12
PublicaciónInternational Journal of Molecular Sciences
EstadoPublicada - ene. 1 2021
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Biología molecular
  • Espectroscopia
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Química inorgánica

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