Crystal structure of tetrakis(2,2'-bipyridine dioxide)lanthanum perchlorate: an example of cubic eight-coordination

An Investigation of Lanthanum Coordination Compounds by Using Solid‐State 139La NMR Spectroscopy and Relativistic Density Functional Theory

“…[33][34][35][36][37][38][39][40][41][42] Where applicable, IR spectroscopy, 1 H, 13 C, and/or 31 P solution NMR spectroscopy, and/or X-ray powder diffraction were performed to verify the purity and identity of the compounds.…”

“…[70,71] The ZORA triple-zeta doubly polarized (TZ2P) basis set was utilized on La and all atoms directly bonded to La, and the ZORA double-zeta (DZ) basis set was used for all remaining atoms. Atomic coordinates were generated from singlecrystal X-ray data [33][34][35][36][37][38][39][40][41][42] by using DIAMOND, [72] ORTEP, [73] or MOLDEN. [74] Calculations of monomeric compounds were performed on one complete molecule in which the crystallographic positions of all non-H atoms were maintained.…”

“…The La coordination number in the compounds examined ranges from 8 to 12 (Table 1), as determined by single-crystal X-ray diffraction studies. [33][34][35][36][37][38][39][40][41][42] To analyze the 139 La NMR spectra of these compounds, experiments were performed on stationary powder samples at moderate and high applied magnetic fields of 11.75 T (n L -( 139 La) = 70.7 MHz) and 17.60 T (n L ( 139 La) = 105.9 MHz). The use of two applied magnetic fields and the variety of La coordination compounds studied allows one to determine the range of NMR observables in these compounds.…”

Systematics and the Properties of the Lanthanides

“…There are a number of tetrakisligand complexes [132][133][134][135][136][137][138][139] several of which are sulfur ligands [135][136][137][138][139], although the majority of the complexes involve carboxylic acid groups . Finally, there are a number of complexes containing a variety of different ligands [161][162][163][164][165][166][167][168][169].…”

“…complex viewed along the pseudoto illustrate the cubic coordinaarrangement of oxygen atoms around the La(III) ion [132]. In fact only two other examples of cubic coordination have been reported, and both of these involve actinide ions [18].…”