The role of carboxyl­ate ligand orbitals in the breathing dynamics of a metal-organic framework by resonant X-ray emission spectroscopy

Ugalino, R.; Yamazoe, K.; Miyawaki, J.; Kiuchi, H.; Kurahashi, N.; Kosegawa, Y.; Harada, Y.

doi:10.1107/S1600577524000584

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Figure 3
RXES of MIL-53(Al) MOF at 534.4 eV excitation (O1s → $[\pi_{\rm{g}}^{*}]$ ), in vacuum at 30°C, compared with ROCIS-DFT calculated emission energies for the benzenedicarboxylate anion ligand, along with the occupied orbitals, n(b_1g) and n(a_g), derived from the ligand carboxylate oxygen lone pair orbitals in either antisymmetric b_1g or symmetric a_g configuration.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 31| Part 2| March 2024| Pages 217-221

https://doi.org/10.1107/S1600577524000584

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