Molecular Structure of Metal Halides

‘Lanthanide contraction’ in [Ln(BTP)3](CF3SO3)3 complexes

“…The main question in the discussion of the geometry is the 'lanthanide contraction' [12,13]. This can be well recognised in both the experimental and computed Ln-N distances.…”

“…It can be expected that if the 'lanthanide contraction' [12,13] is significant in these complexes, the metal-ligand interactions should increase along the Ln series. Indeed, the Ln elements have been found to show a trend in selectivity as a function of their ionic radii [14].…”

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,…,6)

“…This discrepancy could be due to the fact that the electron diffraction measurements were made at high temperatures; the floppy nature of the metal halides and the anharmonicity of the vibrations could render the thermal-average geometry quite different form the equilibrium geometry. 34 As for UF 3 , the electronic configuration of UCl 3 is 5 f 3 with the three unpaired electrons occupying uranium 5 f orbitals. A Mulliken population analysis of the natural orbitals of the unpaired electrons show two of the orbitals having over 97% f character and the third one having 90% f mixed with 8% s character.…”

Study of the MAu6 (M: Cr, Mo, W) Molecular Species: A Transition from Halogenlike to Hydrogenlike Chemical Behavior for Gold.

“…10,11 Pentamethyltantalum and hexamethyltungsten are distorted like the corresponding hydrides. 3 The Group 5 pentahalides are trigonal pyramidal 12 while the MH 5 pentahydrides were found to distort to a C 4v structure. [2][3][4] For reviews on the general question of distorted structures of d 0 systems, see Kaupp 13 or Seppelt.…”