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

GRIMBLAT, N; SAROTTI, A. M.

CHEMISTRY-A EUROPEAN JOURNAL

WILEY-V C H VERLAG GMBH

Año: 2016

0947-6539

The calculation of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of organic compounds, with implications in total synthesis, stereoselective reactions and natural products chemistry. In studying the evolution of the strategies developed to support (or reject) a structural proposal, it comes clear that the most effective and accurate ones involve sophisticated procedures to correlate experimental and computational data. Owing to their relatively high mathematical complexity, such calculations (CP3, DP4, ANN-PRA) are often carried out using additional computational resources provided by the authors (such as applets or Excel files). This minireview will cover the state of the art of these toolboxes in the assignment of organic molecules, including mathematical definitions, updates and discussion of relevant examples.