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The electronic stru...
The electronic structure and deexcitation pathways of an isolated metalloporphyrin ion resolved by metal L-edge spectroscopy
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- Schubert, Kaja (författare)
- German Electron Synchrotron (DESY)
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- Guo, Meiyuan (författare)
- Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Atak, Kaan (författare)
- German Electron Synchrotron (DESY)
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- Dörner, Simon (författare)
- German Electron Synchrotron (DESY)
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- Bülow, Christine (författare)
- Helmholtz Association of German Research Centers
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- von Issendorff, Bernd (författare)
- Albert-Ludwigs University Freiburg
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- Klumpp, Stephan (författare)
- German Electron Synchrotron (DESY)
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- Lau, J. Tobias (författare)
- Helmholtz Association of German Research Centers,Albert-Ludwigs University Freiburg
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- Miedema, Piter S. (författare)
- German Electron Synchrotron (DESY)
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- Schlathölter, Thomas (författare)
- University of Groningen
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- Techert, Simone (författare)
- German Electron Synchrotron (DESY),University of Göttingen
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- Timm, Martin (författare)
- Helmholtz Association of German Research Centers
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- Wang, Xin (författare)
- University of Groningen
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- Zamudio-Bayer, Vicente (författare)
- Helmholtz Association of German Research Centers
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- Schwob, Lucas (författare)
- German Electron Synchrotron (DESY)
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- Bari, Sadia (författare)
- German Electron Synchrotron (DESY)
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(creator_code:org_t)
- 2021
- 2021
- Engelska 11 s.
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Ingår i: Chemical Science. - : Royal Society of Chemistry (RSC). - 2041-6520 .- 2041-6539. ; 12:11, s. 3966-3976
- Relaterad länk:
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http://dx.doi.org/10... (free)
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https://pubs.rsc.org...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The local electronic structure of the metal-active site and the deexcitation pathways of metalloporphyrins are crucial for numerous applications but difficult to access by commonly employed techniques. Here, we applied near-edge X-ray absorption mass spectrometry and quantum-mechanical restricted active space calculations to investigate the electronic structure of the metal-active site of the isolated cobalt(iii) protoporphyrin IX cation (CoPPIX+) and its deexcitation pathways upon resonant absorption at the cobalt L-edge. The experiments were carried out in the gas phase, thus allowing for control over the chemical state and molecular environment of the metalloporphyrin. The obtained mass spectra reveal that resonant excitations of CoPPIX+at the cobalt L3-edge lead predominantly to the formation of the intact radical dication and doubly charged fragments through losses of charged and neutral side chains from the macrocycle. The comparison between experiment and theory shows that CoPPIX+is in a3A2gtriplet ground state and that competing excitations to metal-centred non-bonding and antibonding σ* molecular orbitals lead to distinct deexcitation pathways.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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Schubert, Kaja
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Guo, Meiyuan
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Atak, Kaan
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Dörner, Simon
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Bülow, Christine
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von Issendorff, ...
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visa fler...
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Klumpp, Stephan
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Lau, J. Tobias
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Miedema, Piter S ...
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Schlathölter, Th ...
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Techert, Simone
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Timm, Martin
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Wang, Xin
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Zamudio-Bayer, V ...
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Schwob, Lucas
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Bari, Sadia
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visa färre...
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Materialkemi
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NATURVETENSKAP
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och Kemi
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och Fysikalisk kemi
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Chemical Science
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