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-Reference-Cited by-同舟云学术

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

Published:2017 Issue:4 Volume:15 Page:928-936
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Xin Dongyue¹²³⁴⁵,Sader Charles Avery¹²³⁴⁵,Fischer Udo⁶⁷,Wagner Klaus⁶⁷,Jones Paul-James⁸²³⁴⁵,Xing Minli¹²³⁴⁵,Fandrick Keith R.⁹²³⁴⁵,Gonnella Nina C.¹²³⁴⁵^ORCID

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

Cited by 32 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Direct evidence for a deprotonated lysine serving as a H-bond “acceptor” in a photoreceptor protein;Proceedings of the National Academy of Sciences;2024-08-27

2. Bent naphthodithiophenes: synthesis and characterization of isomeric fluorophores;RSC Advances;2024

3. Universal neural network potentials as descriptors: towards scalable chemical property prediction using quantum and classical computers;Digital Discovery;2024

4. Predicting Autoxidation of Sulfides in Drug-like Molecules Using Quantum Mechanical/Density Functional Theory Methods;Journal of Chemical Information and Modeling;2023-12-21

5. Six sesquiterpenoids from the stems and leaves of Chrysanthemum morifolium Ramat and their anti-asthma activities;Fitoterapia;2023-12