DFT Calculations of <sup>1</sup>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

DFT Calculations of <sup>1</sup>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 <sup>1</sup>H NMR chemical shifts, δ(<sup>1</sup>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 corr...

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Bibliographic Details
Main Authors: Themistoklis Venianakis, Christina Oikonomaki, Michael G. Siskos, Alexandra Primikyri, Ioannis P. Gerothanassis
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Molecules
Subjects:
CLnAs
hexadecatrienyl pheromones
chemical shifts
DFT
GIAO
NMR
Online Access:https://www.mdpi.com/1420-3049/26/11/3477

Internet

https://www.mdpi.com/1420-3049/26/11/3477

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