A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems

TL;DR

This paper introduces a first-principles method to calculate NMR J-coupling constants in solid-state systems using density functional theory within a planewave-pseudopotential framework, validated against experimental and quantum chemical data.

Contribution

It presents a novel approach for calculating NMR J-couplings in extended solids from first principles, combining DFT with PAW and planewave methods.

Findings

Accurately predicts J-coupling constants in solid-state materials.

Validates method against experimental data and quantum chemical calculations.

Successfully applied to silicophosphate structure Si5O(PO4)6.

Abstract

A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has been applied to verify measured J-coupling in a silicophosphate structure, Si5O(PO4)6