Structure-based modeling of spectra of the wild-type Lhca4 and NH mutant enables us to build the exciton model of the complex that includes a charge-transfer state mixed with the excited-state manifold.
A heptamethine-based charge-transfer dye was designed based on previous evidence of triplet state formation in orthogonal charge-transfer partners and calculations suggesting the formation of a charge-transfer state in heptamethine dye derivatives.