Prediction of the 13C NMR chemical shifts of organic species adsorbed on H-ZSM-5 zeolite by the ONIOM-GIAO method.
The ONIOM-GIAO method has been used to accurately predict 13C 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.
Zheng
Anmin
A
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, China.
Chen
Lei
L
Yang
Jun
J
Yue
Yong
Y
Ye
Chaohui
C
Lu
Xin
X
Deng
Feng
F