Struct. Chem. 14, 377-389 (2003)


Review: GIAO Calculations of Chemical Shifts in Heterocyclic Compounds

In this review, the GIAO calculations of absolute shieldings and their relationship with experimental chemical shifts for aromatic heterocycles will be summarized. Automatic assignment, conformational analysis, E/Z isomerism, and, in particular, tautomerism, will be discussed in detail. Solid-state and solvent effects will be examined, as well as the problem of heteroaromaticity. The review ends with the discussion of some methodological problems with special emphasis on the calculation of references, such as TMS and nitromethane.