DFT Calculations of (1)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 (1)H NMR chemical shifts, δ((1)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 corrections for dispersion interactions (B3LYP...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Venianakis, Themistoklis, Oikonomaki, Christina, Siskos, Michael G., Primikyri, Alexandra, Gerothanassis, Ioannis P.
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2021
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8201138/
https://ncbi.nlm.nih.gov/pubmed/34200468
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26113477
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