Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series : a new optical material under DFT
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. Graphical abstract Optical absorption spectra of TPP and TM-TPPs, and infrared spectra of TPP merged with Co-TPP.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2018 |
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| Erschienen: |
2018 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:24 |
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| Enthalten in: |
Journal of molecular modeling - 24(2018), 9 vom: 18. Aug., Seite 239 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Shah, E V [VerfasserIn] |
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| Links: |
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| Themen: |
Density functional theory |
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| Anmerkungen: |
Date Completed 20.08.2018 Date Revised 14.11.2018 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1007/s00894-018-3783-8 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM287592553 |
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| 245 | 1 | 0 | |a Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series |b a new optical material under DFT |
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| 500 | |a Date Revised 14.11.2018 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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. Graphical abstract Optical absorption spectra of TPP and TM-TPPs, and infrared spectra of TPP merged with Co-TPP | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Density functional theory | |
| 650 | 4 | |a IR spectra | |
| 650 | 4 | |a TM-doped tetraphenylporphyrins | |
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| 700 | 1 | |a Kumar, V |e verfasserin |4 aut | |
| 700 | 1 | |a Sharma, B K |e verfasserin |4 aut | |
| 700 | 1 | |a Rajput, K |e verfasserin |4 aut | |
| 700 | 1 | |a Chaudhary, V P |e verfasserin |4 aut | |
| 700 | 1 | |a Roy, D R |e verfasserin |4 aut | |
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