Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles

Jesus Calvo-Castro, Monika Warzecha, Alan R. Kennedy, Callum J. McHugh, Andrew J. McLean

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)
20 Downloads (Pure)

Abstract

Control over solid state structure is critical for effective performance in optoelectronic devices bearing π-conjugated charge mediating organic materials. A series of five structurally related N-benzyl-substituted diketopyrrolopyrroles (DPPs) differing ...
Novel crystal structures demonstrating long molecular axis, slipped, π−π cofacial stacking motifs and associated semiconductor bands in a series of N-benzylated diketopyrrolopyrroles are reported. Through variation of just 2 atoms from 60, clear crystal structure/(computed) charge transport activity interdependency is observed, with two structures exhibiting hole transport integrals comparable to Rubrene, a highly effective positive charge carrying, organic, crystalline material
Original languageEnglish
Pages (from-to)4849-4858
Number of pages10
JournalCrystal Growth & Design
Volume14
Issue number9
DOIs
Publication statusPublished - 28 Jul 2014

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