ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations

Al site distribution in the structurally complex and industrially important ZSM-5 zeolite is determined by studying the spectroscopic response of Al(OSi)₄ units and using a self-consistent combination of up-to-date solid-state NMR correlations (²⁹Si-²⁷Al and ¹H-²⁷Al D-HMQC) and quantum chemistry methods (DFT-D). To unravel the driving forces behind specific Al sitting positions, our approach focuses on ZSM-5 containing its more efficient OSDA, tetrapropylammonium.