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Comparative DFT Computational Studies with Experimental Investigations for Novel Synthesized Fluorescent Pyrazoline Derivatives

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Abstract

A novel series of pyrazoline derivatives were synthesized and their spectral properties were characterized via FT-IR, 1H, and 13C NMR. The electronic transitions and fluorescence properties were tracked via UV-Vis and emission spectrometry. The density functional theory (DFT) calculations have been also computed to get spot onto the geometry, electronic transitions and spectroscopic properties theoretically that has been compared with the encountered experimental ones. Moreover, the dipole moment, optimized energy, HOMO - LUMO energies and band gaps were calculated for novel candidates pyrazoline derivatives with highly fluorescence quantum yield.

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Acknowledgements

Authors thank anyone who helped us to publish these valuable data presented in our manuscript.

Funding

Authors carried all experiments on their expenses without support from any organization.

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Authors and Affiliations

  1. Forgery Research Department, Forensic Medicine Authority, Ministry of Justice, Cairo, 11381, Egypt

    Ahmad Saed Salim & Mohamed A. Mohamed

  2. Pesticide Chemistry Department, National Research Center, Dokki, Giza, 12622, Egypt

    Adel S. Girgis

  3. Cellulose and Paper Department, National Research Center, Dokki, Giza, 12622, Egypt

    Altaf H. Basta & Houssni El-saied

  4. Chemistry Department, Faculty of Science, Al-Azhar University, Cairo, Egypt

    Ahmad H. Bedair

Authors
  1. Ahmad Saed Salim
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  2. Adel S. Girgis
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  3. Altaf H. Basta
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  4. Houssni El-saied
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  5. Mohamed A. Mohamed
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  6. Ahmad H. Bedair
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The authors worked jointly on every section of the paper. Both authors read and approved the final manuscript.

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Correspondence to Ahmad Saed Salim.

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Salim, A.S., Girgis, A.S., Basta, A.H. et al. Comparative DFT Computational Studies with Experimental Investigations for Novel Synthesized Fluorescent Pyrazoline Derivatives. J Fluoresc 28, 913–931 (2018). https://doi.org/10.1007/s10895-018-2254-z

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  • DOI: https://doi.org/10.1007/s10895-018-2254-z

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