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Probing the spin st...
Probing the spin states of tetra-coordinated iron(II) porphyrins by their vibrational and pre K-edge x-ray absorption spectra
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- Mukhopadhyaya, Aritra (författare)
- Inst Nano Sci & Technol, Mohali, Punjab, India.
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- Sharma, Munish (författare)
- Inst Nano Sci & Technol, Mohali, Punjab, India.;Maharaja Agrasen Univ, Sch Basic & Appl Sci, Dept Phys, Baddi, India.
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- Oppeneer, Peter M. (författare)
- Uppsala universitet,Materialteori
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- Ali, Md. Ehesan (författare)
- Inst Nano Sci & Technol, Mohali, Punjab, India.;Inst Nano Sci & Technol, Quantum Mat & Devices Unit, Mohali 140306, Punjab, India.
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Inst Nano Sci & Technol, Mohali, Punjab, India Inst Nano Sci & Technol, Mohali, Punjab, India.;Maharaja Agrasen Univ, Sch Basic & Appl Sci, Dept Phys, Baddi, India. (creator_code:org_t)
- John Wiley & Sons, 2023
- 2023
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : John Wiley & Sons. - 0020-7608 .- 1097-461X. ; 123:18
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Tetra-coordinated iron(II) porphyrins are observed in triplet (intermediate spin, IS) ground state with low-lying quintet (high spin, HS) and singlet (low spin, LS) excited states. It is well known in the literature that the d(Fe_N) bond distances are dependent on the spin state such that the d(Fe_N) distances are larger for HS compared to the LS/IS states. This implies the existence of strong magneto-structural correlations. Herein, the possibility to obtain the spin-state information for a series of tetra-coordinated square planar iron(II) porphyrin complexes have been explored by exploiting the magneto-structural correlations obtained from first principle calculations. The spin-state dependent nature of the chemical bonds and spin polarization on the N-atoms play a crucial role in the vibrational dynamics of the central Fe-atom. Theoretical nuclear resonance vibrational spectroscopy (NRVS) is adopted to investigate the vibrational dynamics and the Fe-atom associated spectral peaks and their spin-dependent features. We find that NRVS studies along with iron pre-K-edge x-ray absorption analysis convincingly provide the information on the spin state, which could be utilized to identify the spin states without adopting any magnetic probes.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- DFT
- iron porphyrin
- NRVS
- XAS
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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