title: Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.
abstract: The calculations 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 becomes 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.
authors.affiliation: Instituto de Química Rosario CONICET Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario, 2000), Argentina.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Grimblat
authors.affiliation: Instituto de Química Rosario CONICET Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario, 2000), Argentina. sarotti@iquir-conicet.gov.ar.
authors.forename: Ariel M
authors.initials: AM
authors.lastname: Sarotti
keywords: NMR calculations; NMR spectroscopy; computer chemistry; quantum chemistry; structure elucidation