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.

    ORCID iDs

    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
      Dates:
      Date
      Event
      22 November 2016
      Published
      22 November 2016
      Published Online
      22 November 2016
      Accepted
      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:23 Sep 2021 05:56
      Related URLs:
      URI:https://strathprints.strath.ac.uk/id/eprint/58791
    CORE (COnnecting REpositories)