Study of chemical reactivity in relation to experimental parameters of efficiency in coumarin derivatives for dye sensitized solar cells using DFTElectronic supplementary information (ESI) available: The theoretical results using the B3LYP and PBE0 hybrid GGA functionals, the M06 hybrid meta-GGA functional and the CAM-B3LYP44 range-separated hybrid functional. Two basis sets were used: 6-31G(d) and MIDIY. See DOI: 10.1039/c5cp01387a

• Main Authors: Soto-Rojo, Rody, Baldenebro-López, Jesús, Glossman-Mitnik, Daniel
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c5cp01387a

A group of dyes derived from coumarin was studied, which consisted of nine molecules using a very similar manufacturing process of dye sensitized solar cells (DSSCs). Optimized geometries, energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and ultraviolet-visible spectra were obtained using theoretical calculations, and they were also compared with experimental conversion efficiencies of the DSSC. The representation of an excited state in terms of natural transition orbitals (NTOs) was studied. Chemical reactivity parameters were calculated and correlated with the experimental data linked to the efficiency of the DSSC. A new proposal was obtained to design new molecular systems and to predict their potential use as a dye in DSSCs. A group of dyes derived from coumarin was studied, which consisted of nine molecules using a very similar manufacturing process of dye sensitized solar cells (DSSCs).