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 (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.
Frankfurt Institute for Advanced Studies, Goethe-University Frankfurt am Main, Ruth-Moufang-Str. 1, D-60438 Frankfurt am Main, Germany.
Sophie
S
Nahrwold
Frankfurt Institute for Advanced Studies, Goethe-University Frankfurt am Main, Ruth-Moufang-Str. 1, D-60438 Frankfurt am Main, Germany.
Robert
R
Berger
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.
Peter
P
Schwerdtfeger