Correlation and Relativistic Effects in β-PbO and Other Lead (II) Oxides: A Quantum ab Initio Explanation of 207Pb NMR and XANES Spectra

Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4

“…The presence of the Pb-Pb bonds at high pressures has been inferred from a Mulliken analysis of the electron density obtained from DFT calculations and from electron density difference maps. Our findings are consistent with earlier results on Pb-Pb bonding based on NMR measurements (Gabuda et al, 1999;Dybowski et al, 2001), in which it was concluded that the Pb 2+ 6p electron is involved. The pressure-induced structural changes are accompanied by changes in the physical properties, such as a dramatic change in color and a large change in the resistivity.…”

Thallophilic interactions and Tl–aryl π-interactions are competitive with cation–cation repulsion: [LTl2L]2+ dications as salts of weakly co-ordinating anions

“…There is now a molecular chemistry to add to examples of Tl 2 2+ in ionic lattices such as TlZrF 5 . 26 This result contributes to an isoelectronic series of closed-shell 6s 2 dimers, Rb 2 2− , 27 Ba 2 , 28 Tl 2 2+ , Pb 2 4+ , 29 and Bi 2 6+ . 30 We are engaged in collection of data on further examples of this class, and welcome further theoretical study, with full all-electron treatment of dispersive forces, in addition to attempts to fully quantify lattice energy considerations.…”

Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

“…The large NMR chemical-shift range (B10 000 ppm) of 207 Pb, 3,4 and the strong dependence of the NMR chemical shift on co-ordination geometry and electronic structure, makes the study of the 207 Pb nucleus in solid materials an attractive means to analyze them, and reports have appeared in which the experimental shifts are empirically correlated with structure. [5][6][7][8][9][10][11][12][13][14][15] Aside from the isotropic shift, the principal components of the chemical-shift tensor in the solid are sensitive to the local electronic structure. 16 The full chemical-shift tensor provides more details on structural motifs in a solid than a measure of the isotropic chemical shift alone.…”