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. ![]() | Item type: | Article |
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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: | 23 Feb 2021 10:54 |
Related URLs: | |
URI: | https://strathprints.strath.ac.uk/id/eprint/58791 |
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