| Sumario: | Three novel molecules derived from D-π-A type coumarin were studied in order to be considered as potential dyes in dye-sensitized solar cells (DSSC), using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). M06 and M06-2X density functionals were chosen and combined with the 6-31G(d) basis set. The effect of the π-bridge was studied using two units of methyl thiophene and one unit of dimethyl cyclopentadithiophene in different conjugation order. Geometry optimization, and the highest occupied molecular orbital and lowest unoccupied molecular orbital density and energy levels, and maximum absorption wavelength were calculated. Besides, certain chemical reactivity parameters, such as chemical hardness (η), electrophilicity index (ω), electrodonating power (ω−), and electroaccepting power (ω+), were obtained. All these calculations were analyzed taking into account the potential application of the proposed molecular systems as photosensitizers in DSSC. The results suggest that the three proposed molecules are highly efficient dyes.
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