Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides

2017 ◽  
Vol 15 (4) ◽  
pp. 928-936 ◽  
Author(s):  
Dongyue Xin ◽  
Charles Avery Sader ◽  
Udo Fischer ◽  
Klaus Wagner ◽  
Paul-James Jones ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Prediction Method ◽  
Systematic Investigation ◽  
15N Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Wide Range

A powerful and accurate 15N chemical shift prediction method applied to the structure elucidation of a wide range of nitrogen-containing organic molecules.

scholarly journals An automated framework for NMR chemical shift calculations of small organic molecules

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Yasemin Yesiltepe ◽  
Jamie R. Nuñez ◽  
Sean M. Colby ◽  
Dennis G. Thomas ◽  
Mark I. Borkum ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Organic Molecules ◽  
Nmr Chemical Shift ◽  
Small Organic Molecules ◽  
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

scholarly journals NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

2013 ◽  
Vol 14 (1) ◽  
pp. 98 ◽  
Author(s):  
Anna Dehof ◽  
Simon Loew ◽  
Hans-Peter Lenhof ◽  
Andreas Hildebrandt
Keyword(s):  
Chemical Shift ◽  
Hybrid Model ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Model Training

Validation of Structural Proposals by Substructure Analysis and13C NMR Chemical Shift Prediction

2002 ◽  
Vol 42 (2) ◽  
pp. 241-248 ◽  
Author(s):  
Jens Meiler ◽  
Erdogan Sanli ◽  
Jochen Junker ◽  
Reinhard Meusinger ◽  
Thomas Lindel ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Substructure Analysis

1H, 13C and 15N NMR chemical shift assignments of A. thaliana RCD1 RST

2017 ◽  
Vol 11 (2) ◽  
pp. 207-210 ◽  
Author(s):  
Helena Tossavainen ◽  
Maarit Hellman ◽  
Julia P. Vainonen ◽  
Jaakko Kangasjärvi ◽  
Perttu Permi
Keyword(s):  
Chemical Shift ◽  
15N Nmr ◽  
Chemical Shift Assignments ◽  
Nmr Chemical Shift ◽  
Nmr Chemical Shift Assignments

CAST/CNMR: highly accurate 13C NMR chemical shift prediction system considering stereochemistry

Tetrahedron ◽  
2003 ◽  
Vol 59 (25) ◽  
pp. 4539-4547 ◽  
Author(s):  
Hiroko Satoh ◽  
Hiroyuki Koshino ◽  
Jun Uzawa ◽  
Tadashi Nakata
Keyword(s):  
Chemical Shift ◽  
13C Nmr ◽  
Prediction System ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction
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