DFT Calculations of <sup>1</sup>H- and <sup>13</sup>C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution

DFT Calculations of <sup>1</sup>H- and <sup>13</sup>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 <sup>1</sup>H- and <sup>13</sup>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...

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Bibliographic Details
Main Authors: Themistoklis Venianakis, Christina Oikonomaki, Michael G. Siskos, Panayiotis C. Varras, Alexandra Primikyri, Eleni Alexandri, Ioannis P. Gerothanassis
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:Molecules
Subjects:
CLA
chemical shifts
DFT
GIAO
NMR
Online Access:https://www.mdpi.com/1420-3049/25/16/3660

Internet

https://www.mdpi.com/1420-3049/25/16/3660

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