Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
Author:
Affiliation:
1. Department of Chemistry, University of Fribourg, CH-1700 Fribourg, Switzerland
2. Department of Chemistry & Biochemistry, Swarthmore College, Swarthmore, Pennsylvania 19081-1397, United States
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jo200513q
Reference47 articles.
1. Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods
2. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
3. Complete Prediction of the1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin-Spin Coupling Constants
4. Computational NMR spectroscopy: reversing the information flow
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