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A theoretical study of poly(p-phenylenes) and their cyclodextrin-based insulated molecular wires

Paulo Henrique S. Paulino,Camilla F. Silva,Wagner B. De Almeida,Luciana Guimarães,Clebio S. Nascimento

Computational and Theoretical Chemistry（2021）

Cited 1|Views9
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Abstract
•Theoretical investigation of poly(p-phenylenes) and CD-based insulated molecular wires.•Structures and electronic properties (HOMO-LUMO gap) were obtained.•The conductive properties of poly(p-phenylenes) are maintained when they are covered by CDs.
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Key words
Conjugated polymers,DFT,HOMO-LUMOgap,Push–pull groups,PM3,Theoretical calculations
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