ArticleRSC advances2026
Electronic transport in radial π-conjugated macrocyclic molecules: a density functional theory study.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Radially conjugated macrocyclic molecules offer a unique approach to tuning frontier orbital energies by manipulating ring geometry and donor-acceptor (D-A) interactions. Here, we present a systematic DFT study of the electronic structure and metal-molecule energy-level alignment for a series of macrocyclic molecules and their linear counterparts, which include thiophene, diketopyrrolopyrrole (DPP), benzodithiophene (BDT), dithienobenzodithiophene (DTBDT), and benzothiazole (BT) units. Our calculations indicate that macrocyclization induces a system-specific change in the HOMO-LUMO energy gap, with the direction and magnitude depending on the balance between ring strain and D-A coupling strength for each molecule. Among the studied systems, [DTBDT-DPP]
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