Minimalist Relativistic Force Field: Prediction of Proton–Proton Coupling Constants in 1H NMR Spectra Is Perfected with NBO Hybridization Parameters
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, University of Denver, Denver, Colorado 80208, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Organic Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.joc.5b00619
Reference88 articles.
1. Density Functional Theory/Finite Perturbation Theory Calculations of Nuclear Spin−Spin Coupling Constants for Polyhedral Carboranes and Boron Hydrides
2. Quantum-Chemical Characterization of Nuclear Spin−Spin Couplings Across Hydrogen Bonds
3. N−N Spin−Spin Coupling Constants [2hJ(15N−15N)] Across N−H···N Hydrogen Bonds in Neutral Complexes: To What Extent Does the Bonding at the Nitrogens Influence 2hJN-N?
4. Predicted NMR Coupling Constants Across Hydrogen Bonds: A Fingerprint for Specifying Hydrogen Bond Type?
5. What Parameters Determine N−N and O−O Coupling Constants (2hJX-X) Across X−H+−X Hydrogen Bonds?
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