Modeling of Benzene Adsorption in Metal‐Exchanged Zeolites by Calculation of 7Li Chemical Shifts

: A 1:1 complex between Li+ and benzene is formed when benzene is adsorbed into a Li-exchanged zeolite. This was the result of calculations of the 7 Li chemical shifts for several model complexes, including Li+ ⋅2 H2 O⋅C6 H6 (depicted). After 13 C and 2 H, 7 Li is a further nucleus that can be studied to determine the structure and dynamics of complexes formed between organic species and metal cations in zeolites.