A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.
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.
Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland. sian.joyce@tyndall.ie
Siân A
SA
Joyce
Jonathan R
JR
Yates
Chris J
CJ
Pickard
Francesco
F
Mauri
D003460:Crystallization; D009682:Magnetic Resonance Spectroscopy / Q000592:standards*; D008956:Models, Chemical; D017646:Organosilicon Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012015:Reference Standards
D017646:Organosilicon Compounds