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240216s2024 xx |||||o 00| ||eng c |
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|a 10.1107/S1600577524000584
|2 doi
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|a pubmed25n1227.xml
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|e rakwb
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|a eng
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|a Ugalino, Ralph
|e verfasserin
|4 aut
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|a The role of carboxylate ligand orbitals in the breathing dynamics of a metal-organic framework by resonant X-ray emission spectroscopy
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|c 2024
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 07.03.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a open access.
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|a Metal-organic frameworks (MOFs) exhibit structural flexibility induced by temperature and guest adsorption, as demonstrated in the structural breathing transition in certain MOFs between narrow-pore and large-pore phases. Soft modes were suggested to entropically drive such pore breathing through enhanced vibrational dynamics at high temperatures. In this work, oxygen K-edge resonant X-ray emission spectroscopy of the MIL-53(Al) MOF was performed to selectively probe the electronic perturbation accompanying pore breathing dynamics at the ligand carboxylate site for metal-ligand interaction. It was observed that the temperature-induced vibrational dynamics involves switching occupancy between antisymmetric and symmetric configurations of the carboxylate oxygen lone pair orbitals, through which electron density around carboxylate oxygen sites is redistributed and metal-ligand interactions are tuned. In turn, water adsorption involves an additional perturbation of π orbitals not observed in the structural change solely induced by temperature
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|a Journal Article
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|a metal-organic framework
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|a phase transition
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|a resonant X-ray emission spectroscopy
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| 700 |
1 |
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|a Yamazoe, Kosuke
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Miyawaki, Jun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kiuchi, Hisao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kurahashi, Naoya
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kosegawa, Yuka
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Harada, Yoshihisa
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of synchrotron radiation
|d 1994
|g 31(2024), Pt 2 vom: 01. März, Seite 217-221
|w (DE-627)NLM09824129X
|x 1600-5775
|7 nnas
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| 773 |
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|g volume:31
|g year:2024
|g number:Pt 2
|g day:01
|g month:03
|g pages:217-221
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|u http://dx.doi.org/10.1107/S1600577524000584
|3 Volltext
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|d 31
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|e Pt 2
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|h 217-221
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