The p-π conjugation of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins is clarified on the basis of density functional theory studies. When carbonyl/thionyl is introduced, π bonds on the molecular skeleton become strong–weak alternated, and the conjugation transforms from “benzene-type” to “butadiene-type.” The unidirectional photon-induced current associated with the p-π conjugation enables the light-harvesting efficiency of this kind of molecular skeleton reaches 90% in the range of 300–800 nm. Therefore, these compounds are ideal alternative for panchromatic dye-sensitized solar cells. © 2013 Wiley Periodicals, Inc.
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