Recent advances in computational NMR of organic compounds, natural products, and carbohydrates. Theory and applications

In the present review, after short theoretical introduction, numerous practical applications of the modern computational methods which are mainly based on the DFT protocols are exemplified with the recent structural elucidations and stereochemical studies of diverse organic compounds, natural products, and carbohydrates. The first part of this section contains a number of illustrative examples of computational studies together with configurational and conformational analysis of different organic molecules – from simple functional derivatives of alkanes and alkenes to complex carbo – and heterocycles. Discussed in the second part of this section, are the results of theoretical calculations and structural elucidations of different natural products, those extracted from natural sources or synthesised in the laboratories. The third part of this section deals with the pioneering results of the founders of this field – Carmichael and Serianni with coworkers, those like glycosidic linkage conformational analysis of methyl α-D-galactopyranosyl-(1→3)-β-D-galactopyranoside and methyl β-D-galactopyranosyl-(1→3)-β-D-galactopyranoside. Discussed in this section are also the results of the high-level calculation of 1H and 13C NMR chemical shifts of carbohydrates.