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Title: Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)

Density functional theory within the two-component quasi-relativistic zeroth-order regular approximation (ZORA) is used to predict parity violation shifts in {sup 183}W nuclear magnetic resonance shielding tensors of chiral, tetrahedrally bonded tungsten complexes of the form NWXYZ (X, Y, Z = H, F, Cl, Br or I), as well as for the heavier systems NWHAtF and NWH(117)F for comparison. The calculations reveal that sub-mHz accuracy is required to detect such tiny effects in this class of compounds, and that parity violation effects are very sensitive to the choice of ligands.
Authors:
;  [1] ;  [2] ;  [3] ;  [2]
  1. Frankfurt Institute for Advanced Studies, Goethe-University Frankfurt am Main, Ruth-Moufang-Str. 1, D-60438 Frankfurt am Main (Germany)
  2. (Germany)
  3. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, North Shore City, Auckland 0745 (New Zealand)
Publication Date:
OSTI Identifier:
22253623
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; APPROXIMATIONS; CHIRALITY; DENSITY FUNCTIONAL METHOD; LIGANDS; NUCLEAR MAGNETIC RESONANCE; PARITY; RELATIVISTIC RANGE; TUNGSTEN 183; TUNGSTEN COMPLEXES