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We study the ligand eŠect on the LUMO/HOMO of ligated zinc porphyrin (ZnP) by utilizing DFT. The ligated ZnPs are zinc meso–tetraphenylporhyrin (ZnTPP), zinc tetrabenzoporphyrin (ZnTBP), zinc meso–tetraphenyltetrabenzoporphyrin (ZnTPTBP) and ˆve-coordination ZnTPP with imidazole (ZnTPP(Im)). The ligands decrease LUMO–HOMO energy gap (DE) of ligated ZnPs with respect to non-ligated ZnP, which is in good agreement with experiments. LUMO of ZnTPP and ZnTBP is stabilized by LUMO+1 (b1–type, C2v–symmetry) of respected ligands, while their HOMO is destabilized by HOMO -4 (a1, C2v) and HOMO (a2, C2v) of respected ligands. DEof ZnTPP and ZnTBP can be adjusted by changing the ligand's electronegativity, such as halogen substitution at the ligands. Halogenated ZnTPP has DEsmaller than ZnTPP, which conˆrms the experiments. Geometry change in ZnP, which allows the intermolecular perturbation in the frontiers molecular orbitals, shifts LUMO/HOMO energies as it is shown for ZnTPP(Im) and ZnTPTBP. The calculated DEof ZnTPP(Im) and ZnTPTBP are greater than that of ZnTPP and ZnTBP.

A Theoretical Study of Ligand Effects on the Electronic Structures of Ligated Zinc Porphyrin using Density Functional Theory