2024
DOI: 10.1002/jcc.27492
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Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Nathália M. P. Rosa,
Itamar Borges

Abstract: Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)–acceptor (DPP)–donor (D) arrangement were designed. We employed density functional theory, time‐dependent DFT, DFT‐MRCI and the ab initio wave function second‐order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The examined aromatic substituents have one, two, or three hetero‐ and non‐hetero rings. We comprehensively investigated their optical, electronic, and charge transport properties … Show more

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