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...

Full description

Saved in:
Bibliographic Details
Published in:Molecules
Main Authors: Venianakis, Themistoklis, Oikonomaki, Christina, Siskos, Michael G., Varras, Panayiotis C., Primikyri, Alexandra, Alexandri, Eleni, Gerothanassis, Ioannis P.
Format: Artigo
Language:Inglês
Published: MDPI 2020
Subjects:
Article
Online Access: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
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items