Sensitizers for DSSC containing triazole motif with acceptor/donor substituents - Correlation between theoretical and experimental data in prediction of consistent photophysical parameters

Novel dyes with triazole spacer based on the structure 3-(4-substitutedphenyl)-2-cyanoacrylic acids containing at position 4 of 1,2,3-triazole motif substituents with various electronic character: benzonitrile, dibenzothiophene and ferrocene are reported. The synthesis, photophysical studies and theoretical calculations are presented. The optimal conditions of quantum-chemical calculations were established what allow consistent prediction of photophysical parameters in the area of DSSC applications. Target molecules exhibit promising values (0.930-0.960) of the Light-Harvesting Efficiency (LHE). (C) 2020 Elsevier B.V. All rights reserved.