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Experimental and Computational Studies of the Neutral and Reduced States of Indeno[1,2-b]fluorene.

This study examines the intrinsic structural and optoelectronic properties of the neutral indeno[1,2-b]fluorene skeleton as well as those of the corresponding anion radical and dianion. We report their characterization by analysis of solid-state structures and EPR, NMR, and absorbance spectra. Addit...

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Published in:Journal of the American Chemical Society Vol. 136; no. 25; pp. 9181 - 9190
Main Authors: Rose, Bradley D., Sumner, Natalie J., Filatov, Alexander S., Peters, Steven J., Zakharov, Lev N., Petrukhina, Marina A., Haley, Michael M.
Format: Article
Published: American Chemical Society 6/25/2014
Subjects:
Fluorene
Optoelectronics
Molecular structure
Density functional theory
Electron donor-acceptor complexes
Online Access:View this record in EBSCOhost
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        atl: Experimental and Computational Studies of the Neutral and Reduced States of Indeno[1,2-b]fluorene.
      aug:
        au:
          Rose, Bradley D.
          Sumner, Natalie J.
          Filatov, Alexander S.
          Peters, Steven J.
          Zakharov, Lev N.
          Petrukhina, Marina A.
          Haley, Michael M.
        affil:
          Department of Chemistry & Biochemistry & Materials Science Institute, University of Oregon, Eugene, Oregon 97403-1253, United States
          Department of Chemistry, University at Albany, State University of New York, Albany, New York 12222-0100, United States
          Department of Chemistry, Illinois State University, Normal, Illinois 61790-4160, United States
          CAMCOR, University of Oregon, Eugene, Oregon 97403, United States
      su:
        Fluorene
        Optoelectronics
        Molecular structure
        Density functional theory
        Electron donor-acceptor complexes
      sug:
        subj:
          Fluorene
          Optoelectronics
          Molecular structure
          Density functional theory
          Electron donor-acceptor complexes
      ab: This study examines the intrinsic structural and optoelectronic properties of the neutral indeno[1,2-b]fluorene skeleton as well as those of the corresponding anion radical and dianion. We report their characterization by analysis of solid-state structures and EPR, NMR, and absorbance spectra. Additionally, 20 popular density functional theory methods are used to evaluate their performance for predicting NMR chemical shifts, EPR hyperfine coupling constants, and low-energy transitions of the absorbance spectrum to act as a guide for future studies. This information can be used for a better understanding and tuning of the electron-transporting/accepting ability of the indenofluorene core for use in organic photovoltaics and organic field effect transistors.
      pubtype: Academic Journal
      doctype: Article
      src: R
    language: English
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