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

Anmin Zheng; Lei Chen; Jun Yang; Yong Yue; Chaohui Ye; Xin Lu; Feng Deng

doi:10.1039/B501726B

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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†

Anmin Zheng,^a Lei Chen,^a Jun Yang,^a Yong Yue,^a Chaohui Ye,^a Xin Lu^b and Feng Deng*^a

Author affiliations

* Corresponding authors

^a State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, The Chinese Academy of Sciences, Wuhan, China
E-mail: dengf@wipm.ac.cn
Fax: 86-27-87199291

^b State Key Laboratory for Physical Chemistry of Solid Surfaces and Center for Theoretical Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China

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.

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Article information

DOI: https://doi.org/10.1039/B501726B
Article type: Communication
Submitted: 03 Feb 2005
Accepted: 08 Mar 2005
First published: 29 Mar 2005

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Chem. Commun., 2005, 2474-2476

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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

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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Chemical Communications