**5. Conclusions**

Ground state geometries were analyzed using a well-known theoretical methodology, and an analysis on their relative angles comparing dihedrals within individual rings provides insight into the different planarity characteristics between rings and establishes that functionalization with OCH3 is an important feature for the structural and energy gap differences. Molecular orbitals are analyzed and compared with our results from prior research for TiO2, the more widely used photocatalyst. These results mainly with MO analysis show that there is good compatibility between the semiconducting oxide and these pigments if they are to be used as dye sensitizers. Malvidin in its gas phase has a lower value for gap energy and with addition of solvents, gap energy increases in all cases but malvidin with n-hexane is the narrower. Conceptual DFT results show that cyanidin and malvidin may have good charge transfer. Furthermore, excited state data display the absorption capabilities of the selected pigments and confirm that cyanidin and malvidin, in that order, may be the best choices for dye sensitization applications.
