A fast and easy computational method to calculate the (13)C NMR chemical shift of organic species adsorbed on the zeolite surface.
Calculations of the 13C NMR chemical shifts for the methoxy and ethoxy groups adsorbed on Y and ZSM-5 zeolites were computed at GIAO/B3LYP/6-31+G*//MM+ level of theory, using a cluster representing a real part of the zeolites. The Y zeolite was represented by a cluster with 168 atoms, while ZSM-5 was represented by a cluster with 144 atoms. The calculated chemical shifts agreed well with reported experimental values, showing that the difference in chemical shifts is associated with differences in the geometry of the alkoxides on the two zeolites.
Corrêa
Rodrigo J
RJ
Instituto de Química, Departmento Química Orgânica, Universidade Federal do Rio de Janeiro, Cidade Universitária CT Bloco A, 21949-900, Rio de Janeiro, Brazil.
Mota
Claudio J A
CJ