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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...
Autores principales: | Venianakis, Themistoklis, Oikonomaki, Christina, Siskos, Michael G., Primikyri, Alexandra, Gerothanassis, Ioannis P. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8201138/ https://www.ncbi.nlm.nih.gov/pubmed/34200468 http://dx.doi.org/10.3390/molecules26113477 |
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