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2005
Structure
D 2000
01- 004
X-Ray Crystal Structures of [XF6][Sb2F11] (X: Cl, Br, I); 35,37Cl, 79,81Br, and 127I
NMR Studies and Electronic Structure Calculations of the XF+6 Cations. —
The structures of title compounds (III) are determined by single crystal XRD at -130 °C
(monoclinic, space group P21/n, Z = 4) and that of the iodine compound (VI) at -173 °C
(also P21/n, Z = 4) and at -100 °C (monoclinic, P21/m, Z = 4). The XF+6 cations have
octahedral geometries with average Cl—F, Br—F, and I—F bond lengths of 1.550,
1.666 and 1.779/1.774 Å (-173/-100 °C), respectively. The chemical shifts of the central quadrupolar nuclei, 35,37Cl, 79,81Br, and 127I are determined for [ClF6]AsF6 (814 ppm),
[BrF6]AsF6 (2080 ppm), and for (V) (3381 ppm) in anhydrous HF solution at 27 °C,
and spin-inversion-recovery experiments are used to determine the T1-relaxation times.
Electronic structure calculations using Hartree-Fock, MP2, and local density functional
methods are presented and discussed. — (LEHMANN, J. F.; SCHROBILGEN*, G. J.;
CHRISTE, K. O.; KORNATH, A.; SUONTAMO, R. J.; Inorg. Chem. 43 (2004) 22,
6905-6921; Dep. Chem., McMaster Univ., Hamilton, Ont. L8S 4M1, Can.; Eng.) —
Schramke
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