Computational 1H and 13C NMR in structural and stereochemical studies

• Published in: Magnetic resonance in chemistry Vol. 60; no. 8; pp. 733 - 828
• Main Author: Krivdin, Leonid B.
• Format: Journal Article
• Language: English
• Published: Bognor Regis Wiley Subscription Services, Inc 01.08.2022
• Subjects: bioorganic compounds; Carbohydrates; charged systems; computational NMR; coordination complexes; inorganic compounds; Natural products; NMR; Nuclear magnetic resonance; organic compounds; Spin-spin coupling; stereochemical applications
• ISSN: 0749-1581; 1097-458X
• DOI: 10.1002/mrc.5260

Present review outlines the advances and perspectives of computational 1H and 13C NMR applied to the stereochemical studies of inorganic, organic, and bioorganic compounds, involving in particular natural products, carbohydrates, and carbonium ions. The first part of the review briefly outlines theoretical background of the modern computational methods applied to the calculation of chemical shifts and spin–spin coupling constants at the DFT and the non‐empirical levels. The second part of the review deals with the achievements of the computational 1H and 13C NMR in the stereochemical investigation of a variety of inorganic, organic, and bioorganic compounds, providing in an abridged form the material partly discussed by the author in a series of parent reviews. Major attention is focused herewith on the publications of the recent years, which were not reviewed elsewhere. Present review outlines the achievements and perspectives of computational 1H and 13C NMR applied to the stereochemical studies of inorganic, organic, and bioorganic compounds, involving in particular natural products, carbohydrates, and carbonium ions.