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

Chemical Communications

Volumn , Issue 19, 2005, Pages 2474-2476

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

^a Wuhan National Laboratory for Optoelectronics   (China)

^b XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; ALCOHOL; DIMETHYL ETHER; METHANOL; ORGANIC COMPOUND; ZEOLITE;

ACCURACY; ADSORPTION; ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CATALYSIS; CHEMICAL BOND; CHEMICAL REACTION; CRYSTAL STRUCTURE; GEOMETRY; MOLECULAR SIZE; NITROGEN NUCLEAR MAGNETIC RESONANCE; PARAMETER; PHYSICOCHEMICAL MODEL; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS; REACTION ANALYSIS; STRUCTURE ANALYSIS; TECHNIQUE;

EID: 20044387766     PISSN: 13597345     EISSN: None     Source Type: Journal    
DOI: 10.1039/b501726b     Document Type: Article

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