Effects of the orientation of the 23Na-29Si dipolar vector on the dipolar mediated heteronuclear solid state NMR correlation spectrum of crystalline sodium silicates.

Abstract

Dipolar-Heteronuclear Multiple Quantum Correlation (D-HMQC) experiment based on SR4(2)(1) recoupling was shown as a very efficient probe of spatial proximities in ordered or disordered materials. As crystalline sodium silicates have been extensively studied using 1D and 2D MAS NMR experiments and DFT calculations, they have been used as candidate model systems to perform this D-HMQC experiment. In this work, we demonstrate that the combination of (29)Si and (23)Na NMR at high magnetic field and DFT calculations makes it possible to revisit the assignment of the NMR signature of the δ-Na(2)Si(2)O(5) polymorph. A D-HMQC experiment performed on this crystalline sample reveals lineshape distortions on the (23)Na powder patterns extracted from the 2D correlation. Numerical simulations showed that these distortions result from an effect of the relative orientation between the (23)Na quadrupolar tensor and the (23)Na-(29)Si dipolar vector at the origin of the magnetization transfer.