Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 133, Issue 15, Pages 6072-6077Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja201108a
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Funding
- CNR [STM2010]
- CINECA [HP10CVNM0F]
- Laboratorio Interdipartimentale di Chimica Computazionale (LICC) at the Department of Chemistry of the University of Padova
- Skaggs Institute for Research
- National Science Foundation
- National Institutes of Health (USA) [GM063752, CA100101]
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We have employed density functional theory (DFT) protocols to calculate the NMR properties of the vannusals, a class of natural products whose structures have been the subject of recent investigations. The originally assigned structure of vannusal B was revised after a long synthetic journey which generated a series of closely related diastereomers. In this work we show how DFT calculations based on density functionals and basis sets designed for the prediction of NMR spectra (M06/pcS-2 level of theory) can be used to reproduce the observed parameters, thereby offering to the synthetic chemist a useful tool to discard or accept putative structures of unknown organic molecules.
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