Fig. 4: DFT calculations for CT interaction and band alignments in TPY-TTF OG and Zn-TPY-TTF CPG. | Nature Communications

Fig. 4: DFT calculations for CT interaction and band alignments in TPY-TTF OG and Zn-TPY-TTF CPG.

From: Charge-transfer regulated visible light driven photocatalytic H2 production and CO2 reduction in tetrathiafulvalene based coordination polymer gel

Fig. 4

a, b HOMO-LUMO charge-transfer transitions with corresponding contributions from intramolecular and intermolecular charge transfer (CT) for TPY-TTF OG and Zn-TPY-TTF CPG, respectively. c HOMO-LUMO band alignments of TTF(PhCONH2)4 and [Zn(TPY)2]2+ for thermodynamic feasibility of electron transfer in the aqueous medium.

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