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- W2039571452 abstract "Forty five furans have been obtained in a synthetic project designed to evaluate monothiosubstituted furans as potential food flavourings. A full NMR (1H and 13C) study and PM3 molecular orbital semiempirical calculations have been carried out. Substituent-induced chemical shifts (SCS) for six and nine substituents at the 2- and 3-positions have been calculated and a separation of inductive and resonance effects of these substituents has been proposed. Finally, a linear correlation between the net atomic charges localized at ring carbons and their 13C NMR chemical shifts has been established." @default.
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- W2039571452 date "1998-01-01" @default.
- W2039571452 modified "2023-09-23" @default.
- W2039571452 title "An analysis of substituent effects on 1H and 13C NMR parameters of substituted furans. Linear free energy relationships and PM3 semiempirical calculations" @default.
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- W2039571452 doi "https://doi.org/10.1039/a706779h" @default.
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