A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

Journal article

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 also been applied to the silicophosphate, Si(5)O(PO(4))(6), giving (31)P-(29)Si-couplings which are in excellent agreement with experiment.

Authors: Joyce, SA; Yates, JR; Pickard, C; Mauri, F

• Publication status: Published
• Journal: Journal of chemical physics
• Volume: 127
• Issue: 20
• Pages: 204107
• Publication date: 2007-11-01
• DOI: 10.1063/1.2801984
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English
• Keywords: Models, Chemical; Reference Standards; Organosilicon Compounds; Magnetic Resonance Spectroscopy; Crystallization; Quantum Theory