Prediction of the C-13 NMR chemical shifts of organic species adsorbed on H-ZSM-5 zeolite by the ONIOM-GIAO method

摘要

The ONIOM-GIAO method has been used to accurately predict C-13 NMR chemical shifts for a series of organic species adsorbed on H-ZSM-5 zeolite. This is useful for the spectroscopic identification of complicated catalytic systems.