Visualization of Nuclear Spin-Spin Coupling Pathways by Real-Space Functions

摘要

Indirect nuclear spin-spin coupling constants are amongst the most important magnetic resonance parameters, invaluable in establishing molecular structure from NMR spectroscopy. Their detailed understanding in terms of molecular and electronic structure is thus of central importance in many fields of research and has been pursued since the advent of NMR spectroscopy more than 50 years ago. For example, questions of "through-space" versus "through-bond" mechanisms, the coupling pathways in polycyclic systems, and most recently, spin-spin couplings through hydrogen bonds have stimulated intensive discussions. Today, the quantumchemical calculation of coupling constants has in many cases reached predictive accuracy. This has, in turn, enhanced the interest in interpretation, that is, to go from accurate numbers to deeper insight.