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Recently, it has been reported that large nJCC correlations can sometimes be observed in 1,1‐ADEQUATE spectra with significant intensity, which opens the possibility of structural misassignment. In this work, we… Click to show full abstract
Recently, it has been reported that large nJCC correlations can sometimes be observed in 1,1‐ADEQUATE spectra with significant intensity, which opens the possibility of structural misassignment. In this work, we have focused on pyrimidine‐based compounds, which exhibit multiple bond correlations in the 1,1‐ADEQUATE experiment as a consequence of 3JCC coupling constants greater than 10 Hz. Results are supported by both the experimental measurement of 3JCC coupling constants in question using J‐modulated‐ADEQUATE and density functional theory calculations.
Journal Title: Magnetic Resonance in Chemistry
Year Published: 2018
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