Nuclear magnetic resonance of some fluoro-substituted phenyl and benzyl mercurials

1968 ◽  
Vol 21 (10) ◽  
pp. 2411 ◽  
Author(s):  
W Kitching ◽  
W Adcock ◽  
BF Hegarty
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nuclear Magnetic Resonance Data ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Electronic Effects ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Spin Coupling Constants ◽  
Nuclear Magnetic

l9F and lH nuclear magnetic resonance data are reported for the para and meta fluoro-phenyl and -benzyl mercurials of types R2Hg and RHgX where X is a halide. The 19F data for the fluorophenyl mercurials provide no evidence for direct aryl-mercury conjugation, and mercuri substituents exert very feeble electronic effects. The shielding for the fluorobenzyl mercurials suggests a quite pronounced o-p electron donating effect for the metallomethyl group (NCH2-). Some 199Hg-lH spin coupling constants are derived from the proton spectra of the benzyl mercurials.

Experimental and Theoretical Nuclear Magnetic Resonance Data from Tryptanthrin, an Alkaloid with Potential Activity Against Human Coronavirus

2020 ◽  
Vol 12 (7) ◽  
pp. 963-969
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Sidnei Bessa de Oliveira Fernandes ◽  
Catharina Eccard Fingolo ◽  
Fabio Boylan ◽  
Antônio M. de J. Chaves Neto ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Quantum Theory ◽  
Magnetic Resonance ◽  
Nuclear Magnetic Resonance Data ◽  
Coupling Constants ◽  
Atoms In Molecules ◽  
Human Coronavirus ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Nuclear Magnetic

Coronaviruses belong to the subfamily Coronavirinae, which are large viruses with a single Ribonucleic acid tape and a nucleocapsid. In a recent study it was found that the molecule of tryptanthrin has antiviral potential against human coronavirus NL63. In this work, we used a combination of theoretical techniques with experimental nuclear magnetic resonance data to assist in the structural characterization of the Tryptanthrin molecule. Tryptanthrin was extracted from Couroupita guianensis leaves. The theoretical calculations of hydrogen-1, homonuclear spin–spin coupling constants and the quantum theory of atoms in molecules were performed employing density functional theory. Our results show that the hydrogen-1 chemical shifts calculated at the gaseous phase and solvent presented similar performance. The quantum theory of atoms in molecules calculations was able to quantify and qualify bonded interactions based on five topological parameters obtained at the analyzed bond critical point to tryptanthrin molecule. We obtained a satisfactory correlation between tryptanthrin delocalization index values and its experimental and calculated proton–proton coupling constants. In conclusion, the theoretical techniques used in this work in combination with NMR experimental data can be a useful tool in aiding the structural determination of organic compounds.

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