Abstract
This review is written amid a marked progress in the calculation of NMR parameters of carbohydrates substantiated by a vast amount of experimental data coming from several laboratories worldwide. By no means are we trying to cover in the present compilation a huge amount of all available data. The main idea of the present review was only to outline general trends and perspectives in this dynamically developing area on the background of a marked progress in theoretical and computational NMR. Presented material is arranged in three basic sections: (1)—a brief theoretical introduction; (2)—applications and perspectives in computational NMR of monosaccharides; and (3)—calculation of NMR chemical shifts and spin-spin coupling constants of di- and polysaccharides.
Highlights
A major breakthrough in the stereochemical studies of carbohydrates by means of computational NMR has mainly been achieved by Serianni and coworkers based on a vast amount of original publications and comprehensive reviews
Calculations of NMR chemical shifts and spin-spin coupling constants in carbohydrates and larger biological species are performed mostly within the density functional theory (DFT) framework, in contrast to the non-empirical computations applied to much smaller molecules
Within the Locally Dense Basis Set (LDBS) scheme applied for the calculation of chemical shieldings [60,61,62] and spin-spin coupling constants [63,64], a large high-quality basis set is placed on a particular atom of interest while much smaller basis sets are employed elsewhere in the molecule which results in a dramatic decrease of computational cost
Summary
A major breakthrough in the stereochemical studies of carbohydrates by means of computational NMR has mainly been achieved by Serianni (see Figure 1 adopted from the official site of the University of Notre Dame) and coworkers based on a vast amount of original publications and comprehensive reviews. As a result of those numerous fundamental studies, it was demonstrated that stereochemical analysis of carbohydrates could mostly be performed by using computational and experimental 1H- and 13C-NMR chemical shifts and spin-spin coupling constants in view of their marked stereochemical dependences. This topic is well covered in recent books, book chapters, and numerous reviews from Serianni’s group (see most recent reviews by Klepach et al [1] and Hadad et al [2]) together with several early reviews from the same group [3,4,5,6] and in a comprehensive review by Toukach and Ananikov [7]. We will briefly concentrate on theoretical and computational aspects of the calculation of NMR chemical shifts and spin-spin coupling constants at both levels of theory leaving deeper theoretical insight for a more specialized consideration
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