High field 27Al ENDOR reveals the coordination mode of Cu2+ in low Si/Al zeolites.

The siting of Cu2+ in zeolites with low exchange levels has been a subject for debate due to the lack of experimental evidence that provide directly the interaction between the Cu2+ ion and the zeolite framework. High field 27Al ENDOR provided highly resolved orientation selective ENDOR spectra from which both the 27Al hyperfine and quadrupole principal components and orientations relative to the g tensor principal axis system were determined for a dehydrated Cu2+ exchanged zeolite X with Si/Al = 1. The results show that all three Cu-Al distances in the six-member ring are equivalent, in contrast to DFT predictions using cluster models.