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

Calvo-Castro, Jesus and Maczka, Sebastian and Thomson, Connor and Morris, Graeme and Kennedy, Alan R. and McHugh, Callum J. (2016) Twist and shout : a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles. CrystEngComm. ISSN 1466-8033

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    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.

    Creators(s): Calvo-Castro, Jesus, Maczka, Sebastian, Thomson, Connor, Morris, Graeme, Kennedy, Alan R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015 and McHugh, Callum J.;
    Item type:Article
    ID code:58791
    Keywords:aryl compounds, N-substitution, crystalline diketopyrrolopyrroles, electron transport, molecular design strategies, phenyl structures, Chemistry, Chemistry(all)
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:24 Nov 2016 11:44
    Last modified:15 Sep 2020 07:44
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/58791
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