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      Connecting Molecular Conformation to Aggregation in P3HT Using Near Edge X-ray Absorption Fine Structure Spectroscopy

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      Date
      2017-10-11
      Author
      Martinson, Mercedes
      Urquhart, Stephen
      Eger, Shaylin
      Murcia, Victor
      Ade, Harald 
      Collins, Brian
      Publisher
      American Chemical Society
      Type
      Article
      Peer Reviewed Status
      Peer Reviewed
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      Abstract
      Carbon 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) and UV-vis spectroscopy are used to examine differences between highly aggregated and poorly aggregated forms of the polymer poly(3-hexylthiophene) (P3HT), based on as-cast and annealed regio-random and regio-regular P3HT samples. UV-vis spectra show characteristic signatures of unaggregated P3HT in regio-random P3HT, and of H-aggregation in regio-regular P3HT samples. Distinct spectroscopic differences, including energy shifts, are observed in the NEXAFS spectra of aggregated P3HT relative to the unaggregated forms. These differences are reproduced with Transition – Potential Density Functional Theory (TP-DFT) calculations which explore aggregation and molecular confirmation. Differences in the NEXAFS spectra of P3HT are assigned to thiophene backbone twisting in the unaggregated forms of P3HT, and to various degrees of chain planarization in aggregated forms of P3HT that also correlate to the exciton bandwidth. These results open up the prospect of charactering conformation and related difficult to assess structural details through NEXAFS spectroscopy and correlative theory and electronic structure analysis.
      Citation
      S.G. Urquhart, M. Martinson, S. Eger, V. Murcia, H. Ade, and B.A. Collins, 2017. Connecting Molecular Conformation to Aggregation in P3HT Using Near Edge X-ray Absorption Fine Structure Spectroscopy, J. Phys. Chem. C, 121, 21720021728. DOI: 10.1021/acs.jpcc.7b07143
      URI
      http://hdl.handle.net/10388/12498
      DOI
      10.1021/acs.jpcc.7b07143
      Subject
      X-ray absorption near edge spectroscopy
      Thiophenes
      Organic polymers
      Crystal structure
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