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Creators/Authors contains: "Holt, Tina A."

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  1. ; ; ; ; ; ; (, The Journal of Organic Chemistry)
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  2. ; ; ; (, Chirality)
    Abstract This manuscript describes predicted NMR shifts for the limonoid natural product xylogranatin F. The1H and13C NMR shifts of four diastereomers were evaluated by GIAO and hybrid DFT/parametric DU8+ methods. The results of the1H and13C NMR calculations for both the GIAO method and the DU8+ calculations suggest the revised structure that was recently reassigned by chemical synthesis. Furthermore, we show that while DU8+ provides superior accuracy with less computation time, GIAO points to the correct structure with more distinguishable data in this case study. 
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