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

Autor:	Nahrwold, Sophie, Berger, Robert, Schwerdtfeger, Peter
Rok vydání:	2013
Předmět:	Physics - Chemical Physics Quantum Physics
Zdroj:	J. Chem. Phys. 140 (2014) 024305
Druh dokumentu:	Working Paper
DOI:	10.1063/1.4852176
Popis:	Density functional theory within the two-component quasi-relativistic zeroth-order regular approximation (ZORA) is used to predict parity violation shifts in 183W nuclear magnetic resonance shielding tensors of chiral, tetrahedrally bonded tungsten complexes of the form NWXYZ (X, Y, Z = H, F, Cl, Br or I). 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. Comment: 16 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1305.3963 Zobrazit plný text záznamu View this record from Arxiv