A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications.

Quantum chemical calculations of some novel azo-dyes containing a fullerene C60 unit as a smart material have been carried out with the aims to determine their cis and trans electronic properties and to describe the change of their quantum parameters as a result of the trans/cis isomerization of these molecules. The effects of electron-withdrawing or electron-releasing groups on the R-position of these molecules on electronic, optical, spectroscopic, and other properties of these molecules have been considered with DFT and TDDFT calculations. The obtained results of the calculations show that compounds "b" and "c" with the strongest electron-releasing groups in the R-position of these molecules, particularly the trans isomers of these compounds, with higher chemical softness, higher electrophilicity index, higher thermodynamic properties, and higher charge transfer values, have the better electronic and optical properties and therefore the better chemical reactivity compared to the other compounds. Graphical abstract.