Unraveling the electronic and photophysical nature of 2,6-diaminoanthra-quinone via DFT calculations

초록

Multifunctional 2,6-diaminoanthraquinone (2,6-DAAQ) is a derivative of anthraquinone, which is used in medicinal and green chemistry. It is an efficient precursor in the synthesis of various bioactive molecules, and it has great antioxidant and antitumor activity. The high photostability of 2,6-DAAQ makes the use of 2,6-DAAQ effective in photo-oxidation reactions as a photocatalyst. Besides, its solubility in other solvents and strong fluorescence properties may make it a good research subject for photophysical and photochemical studies. In the present investigation, 2,6-DAAQ has been comprehensively investigated by means of computational study using density functional theory (DFT), which is implemented in Gaussian 09 W. Other valuable attributes of the molecule, like optimal geometrical structures, thermodynamic values, UV-Visible and IR spectra, and molecular orbital configurations, were studied systematically. The HOMO-LUMO gap energy was properly estimated, and this provided data on the electronic transitions. In addition, an electrostatic potential (ESP) map was also calculated to identify reactive sites and establish chemical reactivity. The findings give a detailed understanding of the electronic, optical, and reactivity of 2,6-DAAQ, which can be used in synthesis, photocatalysis, and biomaterials.

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