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This is the Accepted Manuscript version of an article accepted for publication in CyrstEngComm. Under embargo. Embargo end date: 22 November 2017. Jesus Calvo-Castrp, Sebastian Macza, Connor Thomson, Graeme Morris, Alan R. Kennedy and Callum J. McHugh, ???Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles???, CrysEngComm, Vol 18(48): 9382-9390, first published online 22 November 2016, available at doi: 10.1039/C6CE02261HThe influence of systematic variation of aryl and N-substitution on predicted charge transport behaviour in a series of crystalline diketopyrrolopyrroles is evaluated. A correct combination of substituents is revealed to maximise those properties which dictate device performance in organic single crystals based upon this structural motif. For electron transport, furan and N-alkyl substitution emerge as optimal molecular design strategies, whilst phenyl structures bearing N-benzyl substituents are shown to offer the most significant promise as highly sought after crystalline hole transport materials

crystengcomm

Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles