Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances
Irina L. Rusakova
Abstract
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create new challenges every now and then. This review starts from the fundamentals of the nonrelativistic and relativistic theory of nuclear magnetic resonance parameters, and gradually moves towards the discussion of the most popular common and newly developed methodologies for quantum chemical modeling of NMR spectra.
Topics & Concepts
Quantum chemicalChemical shiftCoupling constantSpin (aerodynamics)Theoretical physicsQuantum chemistryPhysicsQuantum mechanicsMoleculeThermodynamicsSupramolecular chemistryMolecular spectroscopy and chiralityAdvanced NMR Techniques and ApplicationsSpectroscopy and Quantum Chemical Studies