Structural Chemistry

, Volume 14, Issue 4, pp 377–389 | Cite as

GIAO Calculations of Chemical Shifts in Heterocyclic Compounds

  • Ibon Alkorta
  • José Elguero

Abstract

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.

GIAO DFT Heteroaromatic compounds tautomerism NMR 

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Copyright information

© Plenum Publishing Corporation 2003

Authors and Affiliations

  • Ibon Alkorta
    • 1
  • José Elguero
    • 1
  1. 1.Instituto de Química Médica (C.S.I.C.)MadridSpain

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