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TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitter

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Abstract

We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-1), determined by the time dependent-density functional theory(TD-DFT) approach. The analysis is based on a direct comparison with the highly correlated CASSCF(MS-CASPT2) ab initio approach. 49 DFT functionals were considered and applied to the study. Among the tested functionals, mPW3PBE, B3PW91 and B3P86 give the best performance for ground-state geometry, absorption spectrum, excite-state geometry and emission spectrum.

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Authors and Affiliations

  1. Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, 650093, P. R. China

    Chun-gang Min, Xi-kun Yang, Xiao-ying Cui & Shao-hua Wang

  2. Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming, 650093, P. R. China

    Yan Leng

  3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Ai-min Ren

  4. Faculty of Science, Kunming University of Science and Technology, Kunming, 650093, P. R. China

    Ming-li Xu

Authors
  1. Chun-gang Min
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  2. Yan Leng
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  3. Xi-kun Yang
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  4. Ai-min Ren
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  5. Xiao-ying Cui
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  6. Ming-li Xu
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  7. Shao-hua Wang
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Corresponding authors

Correspondence to Chun-gang Min or Ai-min Ren.

Additional information

Supported by the National Natural Science Foundation of China(Nos.21173099, 20973078, 51164017), the Applied Basic Research Plans Program of Yunnan Province, China(No.2011FZ040), the Scientific Research Fund of Yunnan Provincial Education Department, China(No.2012Y545), the Training Foundation for Talents of Kunming University of Science and Technology(No.KKSY201232040) and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry, China.

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Min, Cg., Leng, Y., Yang, Xk. et al. TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitter. Chem. Res. Chin. Univ. 29, 982–985 (2013). https://doi.org/10.1007/s40242-013-3050-6

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  • DOI: https://doi.org/10.1007/s40242-013-3050-6

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