The Structure of the Tetraiodothallate(III) Ion in its Tetrabutylammonium Salt and in a Dichloromethane Solution.

Computational NMR spectroscopy of 205Tl

“…73 Finally, we also selected some thallium halides, namely the tetrahedral KTlCl 4 (26), KTlBr obtained from the CCDC database 76 and the NMR calculation was run in gas and methanol in order to approximately mimic the longrange dielectric effect of the medium. The CCDC deposition numbers for the selected geometries are 1595508 for 26 77 ; 1607528 for 27 78 ; 1113432 for 28 79 ; 1605583 for 29 80 ; 1605584 for 30. 80 For the sake of comparison (see Section 3), we also used the geometry of the…”

“…As model systems for the calculation at level xviii , we used the x‐ray structures of the thallium anions (TlX 4 − and TlX 6 3− ) obtained from the CCDC database 76 and the NMR calculation was run in gas and methanol in order to approximately mimic the long‐range dielectric effect of the medium. The CCDC deposition numbers for the selected geometries are 1595508 for 26 77 ; 1607528 for 27 78 ; 1113432 for 28 79 ; 1605583 for 29 80 ; 1605584 for 30 80 . For the sake of comparison (see Section 3), we also used the geometry of the TlBr 6 3− anion obtained from the crystal structure of the salt formed by bis(N,N‐diethyl‐1,3‐propanediammonium) cation with TlBr 6 3− and TlBr 4 − (CCDC ref.…”

Tetraphenylarsonium tetraiodothallate(III)

“…11 different structures containing the tetraiodothallate(III) anion have been reported and of these only two have the anion on a site of high crystallographic symmetry. Often the nature of the cation keeps the space-group symmetry low (Drew et al, 1970;Glaser et al, 1982Glaser et al, , 1983Beno et al, 1987;Geiser et al, 1988Geiser et al, , 1996Riera et al, 1989;Tebbe et al, 1995;Ilyukhin et al, 2000;Slavin et al, 2000), but even CsTlI 4 crystallizes in space group P2 1 /c with the anion in a general position (Thiele et al, 1986). In the salt with the Et 3 S + cation (Svensson et al, 2000), the [TlI 4 ] À anion sits on a fourfold inversion centre, but the cation is reported to be so highly disordered that the C atoms were not included in the model, thus detracting from the precision of the geometry of the anion.…”

The trigonal–bipyramidal triiodothallium(III) complex [TlI3{(CH3)2SO}2]

“…in [(C 6 H 5 ) 4 As]TlI 4 and [(C 4 H 9 ) 4 N]TlI 4 , providing the ®rst evidence that the [TlI 4 ] À complex is formed in the presence of Tl III and I À (Cotton et al, 1965). Considering crystal structure studies of thallium(III) iodide complexes, only the structures of the tetraiodo anion (TlI À 4 ) with the organic cations [(C 4 H 9 ) 4 N] + and [C 5 H 5 NH] + have been determined (Glaser et al, 1982;Drew & Lewis, 1970). In both cases, the TlI À 4 entity is a distorted tetrahedron, with TlÐI distances in the range 2.760±2.797 A Ê and angles between 106.0 and 112.7 .…”