Computational chemistry to the rescue: modern toolboxes for the assignment of complex molecules by GIAO NMR calculations

GRIMBLAT, N.N.; SAROTTI, A.M.*

CHEMISTRY-A EUROPEAN JOURNAL

WILEY-V C H VERLAG GMBH

Lugar: Weinheim; Año: 2016 vol. 22 p. 12246 - 12261

0947-6539

The calculation of NMR properties of molecules usingquantum chemical methods have deeply impacted severalbranches of organic chemistry. They are particularly important instructural or stereochemical assignments of organic compounds,with implications in total synthesis, stereoselective reactions andnatural products chemistry. In studying the evolution of thestrategies developed to support (or reject) a structural proposal,it comes clear that the most effective and accurate ones involvesophisticated procedures to correlate experimental andcomputational data. Owing to their relatively high mathematicalcomplexity, such calculations (CP3, DP4, ANN-PRA) are oftencarried out using additional computational resources provided bythe authors (such as applets or Excel files). This minireview willcover the state of the art of these toolboxes in the assignment oforganic molecules, including mathematical definitions, updatesand discussion of relevant examples.