High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants
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.7b00188
Reference131 articles.
1. Production and role of volatile halogenated compounds from marine algae
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4. Isotope effects on the13C chemical shift and carbon-proton coupling constant in dichloromethane
5. 37Cl/35Cl-Induced 13C Isotope Shifts in Chlorinated Methanes
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