NMR Chemical-Shift Anomaly and Bonding in Piano-Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT Study

1996 ◽  
Vol 2 (3) ◽  
pp. 348-358 ◽  
Author(s):  
Martin Kaupp
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Dft Study ◽  
Nmr Chemical Shift

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

2000 ◽  
Vol 38 (12) ◽  
pp. 987-993 ◽  
Author(s):  
Jussi Eloranta ◽  
Jiwei Hu ◽  
Reijo Suontamo ◽  
Erkki Kolehmainen ◽  
Juha Knuutinen
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Diphenyl Ethers

Predicting experimental complexation-induced changes in NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology

2002 ◽  
Vol 360 (1-2) ◽  
pp. 72-78 ◽  
Author(s):  
Rosa M. Gomila ◽  
David Quiñonero ◽  
Carolina Garau ◽  
Antonio Frontera ◽  
Pau Ballester ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Nmr Chemical Shift ◽  
Induced Changes
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