This method has been validated for a small number of systems containing light atoms against quantum chemical calculations and against experimental data (see for example, Joyce et al., 2008). ( 2007) developed a method to calculate J-coupling constants from first-principles in extended systems in a planewave-pseudopotential density functional theory framework, using the projected augmented wave method (PAW) to reconstruct the all-electron properties of the system.
The J-coupling mechanism is an essential component of many NMR experiments. It is manifested as the fine structure in NMR spectra, providing a direct measure of bond strength and a map of the connectivities of the system. NMR J-coupling or nuclear spin-spin coupling is an indirect interaction of the nuclear magnetic moments mediated by the bonding electrons.
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