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DFT Calculations of (1)H NMR Chemical Shifts of Geometric Isomers of Conjugated Linolenic Acids, Hexadecatrienyl Pheromones, and Model Triene-Containing Compounds: Structures in Solution and Revision of NMR Assignments
A DFT study of the (1)H NMR chemical shifts, δ((1)H), of geometric isomers of 18:3 conjugated linolenic acids (CLnAs), hexadecatrienyl pheromones, and model triene-containing compounds is presented, using standard functionals (B3LYP and PBE0) as well as corrections for dispersion interactions (B3LYP...
Shranjeno v:
| izdano v: | Molecules |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
MDPI
2021
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8201138/ https://ncbi.nlm.nih.gov/pubmed/34200468 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26113477 |
| Oznake: |
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