The quantum-chemical calculation of NMR indirect spin-spin coupling constants

摘要

We present here a review of currently available methods for the calculation of indirect nuclear spin–spin coupling constants, discussing some of the questions and difficulties connected with their calculation. The main purpose of our review is to serve as an introductory guide to the literature for nonspecialists beginning their work in the field of computational NMR spectroscopy rather than to provide an overview of all existing literature. Advice and suggestions concerning the choice of appropriate tools for a given problem are given, including the selection of wave function or density-functional treatment. We discuss also the selection of an atomic basis set, the treatment of relativistic effects, vibrational corrections and solvent effects. Methods for the interpretation and visualization of the calculated spin–spin coupling consta ts are also briefly examined. Finally, we illustrate some of the described theoretical approaches by discussing the resuls obtained by means of them, limiting ourselves to those we consider representative of the field of computational NMR spectroscopy or relevant to the analysis of the outlined theoretical methods.