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The electronic structure of eight zinc-centered porphyrin macrocyclic molecules are investigated using density functional theory for ground-state properties, time-dependent density functional theory (TDDFT) for excited states, and Franck-Condon (FC) analysis

The electronic structure of eight zinc-centered porphyrin macrocyclic molecules are investigated using density functional theory for ground-state properties, time-dependent density functional theory (TDDFT) for excited states, and Franck-Condon (FC) analysis for further characterization of the UV-vis spectrum. Symmetry breaking was utilized to find the lowest energy of the excited states for many states in the spectra. To confirm the theoretical modeling, the spectroscopic result from zinc phthalocyanine (ZnPc) is used to compare to the TDDFT and FC result.

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Date Created
  • 2015-03-07
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  • Text
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    Identifier
    • Digital object identifier: 10.1063/1.4913757
    • Identifier Type
      International standard serial number
      Identifier Value
      0021-9606
    • Identifier Type
      International standard serial number
      Identifier Value
      1089-7690
    Note
    • Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in JOURNAL OF CHEMICAL PHYSICS 142, 9 (2015) and may be found at http://dx.doi.org/10.1063/1.4913757, opens in a new window

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    Theisen, Rebekah F., Huang, Liang, Fleetham, Tyler, Adams, James B., & Li, Jian (2015). Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis. JOURNAL OF CHEMICAL PHYSICS, 142(9), 0-0. http://dx.doi.org/10.1063/1.4913757

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