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Synthesis, Structure, and Properties of [Hg6P4](TiCl6)Cl: The Problem of Host–Guest Interactions

✍ Scribed by Andrei V. Olenev; Andrei V. Shevelkov

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
345 KB
Volume
160
Category
Article
ISSN
0022-4596

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✦ Synopsis

Hg 6 P 4 ](TiCl 6 )Cl is synthesized in an ampoule at 4003C. Its crystal structure is solved on the basis of a CAD4 single-crystal experiment in a cubic space group Pa-3 (a ‫؍‬ 11.7675(6) A > , Z ‫؍‬ 4, R ‫؍‬ 0.0331). The structure is comprised of the threedimensional cationic framework 3 [Hg 6 P 4 ] 4؉ , and two di4erent guest anions, octahedral TiCl 3؊ 6 and monoatomic Cl ؊ , trapped in the cavities of the host framework. The magnetic properties of the title compound re6ect the presence of the Ti 3؉ (d 1 ) centers. The host+guest interaction in [Hg 6 P 4 ](TiCl 6 )Cl is discussed on the basis of the results of tight-binding band structure and molecular orbital calculations performed on the host framework and octahedral guest.

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