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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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Venianakis, Themistoklis, Oikonomaki, Christina, Siskos, Michael G., Varras, Panayiotis C., Primikyri, Alexandra, Alexandri, Eleni, Gerothanassis, Ioannis P.
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2020
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Article
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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