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Chemical Structures and Energy-Level Alignment
(A) The molecular structures of IIDT-X and ZITI-X.
(B) Energy-level evolution of heteroarenes IIDT-S, IIDT-C, and IIDT-N by DFT calculations at B3LYP/6-31G** level.
(C) Optimized geometries and contour plots of frontier molecular orbitals with HOMO and LUMO energy levels of ZITI-X NFAs.
