Preprint Article Version 1 This version is not peer-reviewed

A Theoretical and Experimental Study on the Potential Luminescent and Biological Activities of Diaminodicyanoquinodimethane Derivatives

Version 1 : Received: 2 July 2020 / Approved: 5 July 2020 / Online: 5 July 2020 (08:38:20 CEST)

How to cite: Jimenez, E.R.; Caetano, M.; Santiago, N.; Torres, F.J.; Terencio, T.; Rodriguez, H. A Theoretical and Experimental Study on the Potential Luminescent and Biological Activities of Diaminodicyanoquinodimethane Derivatives. Preprints 2020, 2020070056 (doi: 10.20944/preprints202007.0056.v1). Jimenez, E.R.; Caetano, M.; Santiago, N.; Torres, F.J.; Terencio, T.; Rodriguez, H. A Theoretical and Experimental Study on the Potential Luminescent and Biological Activities of Diaminodicyanoquinodimethane Derivatives. Preprints 2020, 2020070056 (doi: 10.20944/preprints202007.0056.v1).

Abstract

Since the discovery of the aggregation-induced emission effect in 2001, diaminodicyanoquinone derivatives (DADQs) have presented interesting fluorescence properties, allowing them to be considered fluorescent dyes capable of showing quantum yields above 90%. Besides, the diaminodiacyanoquinone 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 diaminodicyanoquinodimethane 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 luminescence of the DADQs, but also suggest a preliminary and promising antibacterial activity of these systems.

Subject Areas

Aggregation-induced emission; quinones; fluorescence; TD-DFT; quantum yield

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