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Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT

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Abstract

A detailed investigation of the structure, electronic, spectroscopic, and optical properties of a series of transition metal-doped tetraphenylporphyrins (TM-TPP; TM = Fe, Co, Ni, Cu and Zn) is performed under density functional framework. The structure and stability of tetraphenylporphyrin (TPP) and TM-TPPs are understood with HOMO-LUMO gap, chemical hardness, and binding energies of the transition metals to the compound. Optical properties of TPP and TM-TPP series are assessed with relevant optical absorption spectra. A couple of visible active compounds, viz. Co-TPP and Ni-TPP, are reported for the first time for future opto-electronic applications. To gain insight on the possible synthesis of these compounds, we have analyzed frontier molecular orbitals (FMOs) as well as infra-red spectra.

Optical absorption spectra of TPP and TM-TPPs, and infrared spectra of TPP merged with Co-TPP.

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Acknowledgements

DRR is thankful to the SERB, New Delhi, for financial support (Grant No. EMR/2016/005830). EVS and KS are thankful to MHRD, New Delhi, for their institute research fellowships (FIR-DS13PH003 and FIR-D17PH001), VK is thankful to the SERB, New Delhi, for his fellowship (SVNIT-SERB-4/226), BKS is thankful for her UGC-RGNF fellowship (RGNF-2017-18-SC-GUJ-35487) and VPC is thankful to DST, New Delhi, for her DST-INSPIRE fellowship (IF170621).

The authors dedicate this work to Professor Pratim Kumar Chattaraj on his 60th birth anniversary.

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Authors and Affiliations

  1. Materials and Biophysics Group, Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007, India

    E. V. Shah, V. Kumar, B. K. Sharma, K. Rajput, V. P. Chaudhary & D. R. Roy

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  1. E. V. Shah
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  2. V. Kumar
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  3. B. K. Sharma
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  4. K. Rajput
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  5. V. P. Chaudhary
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  6. D. R. Roy
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Correspondence to D. R. Roy.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Shah, E.V., Kumar, V., Sharma, B.K. et al. Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT. J Mol Model 24, 239 (2018). https://doi.org/10.1007/s00894-018-3783-8

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