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

J Chem Phys. 2007 Nov 28;127(20):204107. doi: 10.1063/1.2801984.

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 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallization
  • Magnetic Resonance Spectroscopy / standards*
  • Models, Chemical*
  • Organosilicon Compounds / chemistry*
  • Quantum Theory*
  • Reference Standards

Substances

  • Organosilicon Compounds