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• W1973019251 abstract "Determining the stereochemistry of organic molecules is a long‐standing problem, with implications for stereoselective reactions, catalysis, and the structure of natural products. NMR spectroscopy is widely employed to this purpose; however, the interpretation of results is often entrusted to empirical methods or expert systems. Quantum chemical calculations, generally based on density functional theory, provide a reliable framework to predict the relevant parameters (chemical shifts and coupling constants, generally involving 1 H and 13 C ) of diastereoisomers with useful accuracy. While the approach virtually spans all molecules of interest in organic chemistry, including those that contain heavy atoms, the analysis of results still poses significant challenges. WIREs Comput Mol Sci 2015, 5:228–240. doi: 10.1002/wcms.1214 This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Electronic Structure Theory > Density Functional Theory Theoretical and Physical Chemistry > Spectroscopy" @default.
• W1973019251 created "2016-06-24" @default.
• W1973019251 creator A5056616942 @default.
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• W1973019251 date "2014-12-17" @default.
• W1973019251 modified "2023-10-14" @default.
• W1973019251 title "Addressing the stereochemistry of complex organic molecules by density functional theory‐<scp>NMR</scp>" @default.
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• W1973019251 doi "https://doi.org/10.1002/wcms.1214" @default.
• W1973019251 hasPublicationYear "2014" @default.
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