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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

✍ Scribed by Zheng, Anmin; Chen, Lei; Yang, Jun; Yue, Yong; Ye, Chaohui; Lu, Xin; Deng, Feng


Book ID
120646494
Publisher
Royal Society of Chemistry
Year
2005
Tongue
English
Weight
280 KB
Volume
19
Category
Article
ISSN
1359-7345

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1H and 13C NMR chemical shift assignment
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## Abstract The ^1^H and ^13^C NMR chemical shifts of __spiro__‐cycloalkylidene[60]fullerenes were assigned using experimental NMR data and the Density Functional Theory (DFT)–Gauge Independence Of Atomic Orbitals method (GAIO) calculation method in the Perdew Burke Ernzerhof (PBE)/3z approach. The