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Issue 19, 2005
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Prediction of the 13C NMR chemical shifts of organic species adsorbed on H-ZSM-5 zeolite by the ONIOM-GIAO method

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Abstract

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.

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

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Article information


Submitted
03 Feb 2005
Accepted
08 Mar 2005
First published
29 Mar 2005

Chem. Commun., 2005, 2474-2476
Article type
Communication

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

A. Zheng, L. Chen, J. Yang, Y. Yue, C. Ye, X. Lu and F. Deng, Chem. Commun., 2005, 2474
DOI: 10.1039/B501726B

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