@article{66c936d3cda44a01bffa2a51a867fad6,
title = "Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles",
abstract = "The 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.",
author = "Jesus Calvo-Castro and McHugh, {Callum J.} and Kennedy, {Alan R.} and Graeme Morris and Sebastian Maczka and Connor Thomson",
note = "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, {\textquoteleft}Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles{\textquoteright}, CrysEngComm, Vol 18(48): 9382-9390, first published online 22 November 2016, available at doi: 10.1039/C6CE02261H ",
year = "2016",
month = nov,
day = "22",
doi = "10.1039/C6CE02261H",
language = "English",
volume = "18",
pages = "9382--9390",
journal = "CrystEngComm",
issn = "1466-8033",
publisher = "Royal Society of Chemistry",
number = "48",
}