High field 33S solid state NMR and first-principles calculations in potassium sulfates

Download
  1. (PDF, 380 KB)
  2. Get@NRC: High field 33S solid state NMR and first-principles calculations in potassium sulfates (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp908206c
AuthorSearch for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleJournal of physical chemistry
Volume114
Issue1
Pages309316; # of pages: 8
AbstractA set of potassium sulfates presenting a variety of sulfur environments (K2SO4, KHSO4, K2S2O7, and K2S2O8) has been studied by 33S solid state NMR at 21 T. Low natural abundance (0.75%) and small gyromagnetic ratio of 33S presented a serious challenge even at such a high magnetic field. Nevertheless, using the QCPMG technique we were able to obtain good signals from the sites with CQ values approaching 16 MHz. Assignment of the sites and the relative orientations of the EFG tensors were assisted by quantum mechanical calculations using the Gaussian 98 and CASTEP packages. The Gaussian 98 calculations were performed using the density functional method and gauge independent atomic orbitals on molecular clusters of about 100−120 atoms. The CASTEP calculations utilized periodic boundary conditions and a gauge-including projector augmented-wave pseudopotential approach. Although only semiquantitative agreement is observed between the experimental and calculated parameters, the calculations are a very useful aid in the interpretation of experimental data.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number17673454
Export citationExport as RIS
Report a correctionReport a correction
Record identifier0b178185-620e-4262-8966-6e518a9bdcdf
Record created2011-04-01
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)