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
Author:
Affiliation:
1. Material and Analytical Sciences
2. Boehringer Ingelheim Pharmaceuticals
3. Inc.
4. Ridgefield
5. USA
6. Boehringer Ingelheim Pharma GmbH & Co.KG
7. Germany
8. Information Technology
9. Chemical Development
Abstract
A powerful and accurate 15N chemical shift prediction method applied to the structure elucidation of a wide range of nitrogen-containing organic molecules.
Publisher
Royal Society of Chemistry (RSC)
Subject
Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/OB/C6OB02450E
Reference45 articles.
1. G. C. Levy and R. L.Lichter, Nitrogen-15 Nuclear magnetic resonance Spectroscopy, John Wiley and Sons Inc., 1979
2. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
3. Effects of Hydrogen Bonding in the Calculation of 15N Chemical Shift Tensors: Benzamide
4. 15N Chemical Shift Principal Values in Nitrogen Heterocycles
5. Density Functional Theory/GIAO Studies of the 13C, 15N, and 1H NMR Chemical Shifts in Aminopyrimidines and Aminobenzenes: Relationships to Electron Densities and Amine Group Orientations
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