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DFT Calculations of (1)H- and (13)C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution
A density functional theory (DFT) study of the (1)H- and (13)C-NMR chemical shifts of the geometric isomers of 18:2 ω-7 conjugated linoleic acid (CLA) and nine model compounds is presented, using five functionals and two basis sets. The results are compared with available experimental data from solu...
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| Publicado no: | Molecules |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7463970/ https://ncbi.nlm.nih.gov/pubmed/32796664 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25163660 |
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