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. Author manuscript; available in PMC: 2023 Jun 27.
Published in final edited form as: ACS Catal. 2023 Jan 18;13(3):1906–1915. doi: 10.1021/acscatal.2c05271

Table 3.

Summary of rR features and NCA for the [CuOCu]2+ species in MFI, CHA, MOR1, MOR2 and the newly discovered MOR3.

MFI CHA MOR1 MOR2 MOR3
456 581 465 450 497 Symmetric stretch (cm−1)
514 510 535 525 556 Al T-site vibration (cm−1)
870 837 850 870 775 Antisymmetric stretch (cm−1)
140 120 137 141 127 ∠CuOCu (°)
3.8 4 3.7 3.8 3.3 Cu-Ooxo FC (mdyn/Å)
0.25 0.24 0.25 0.25 0.23 Cu-Ooxo/Cu-Ooxo interaction FC: kMOM (mdyn/Å)