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-Reference-Cited by-同舟云学术

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

Published:2017-03-24 Issue:7 Volume:82 Page:3368-3381
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Kutateladze Andrei G.¹^ORCID,Reddy D. Sai¹

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

2. Halogenated Organic Molecules of Rhodomelaceae Origin: Chemistry and Biology

3. 35Cl/37Cl isotope effects on13C chemical shifts. Assignment of carbon-13 NMR lines of polychlorinated hydrocarbons

4. Isotope effects on the13C chemical shift and carbon-proton coupling constant in dichloromethane

5. 37Cl/35Cl-Induced 13C Isotope Shifts in Chlorinated Methanes

Cited by 125 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. Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening;Computational Materials Science;2024-10

2. Research on hot spot tracking and development trend of NMR quantum chemical calculation in structure elucidation: A bibliometric analysis;Microchemical Journal;2024-09

3. Directed Arylation of 7‐Oxabicyclo[2.2.1]heptane to Prepare 3D Fragments;European Journal of Organic Chemistry;2024-07-15

4. Structural characterization of two new stereoisomeric furofuran lignans using modern spectroscopic methods and quantum chemical calculation;Journal of Molecular Structure;2024-07

5. Empirical Chiroptical Analyses of Vicinal Bromochloro Natural Products by van’t Hoff’s Principle of Optical Superposition: Assignment of the C-16 Configurations of Callophycols A and B;The Journal of Organic Chemistry;2024-06-27