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Article Dans Une Revue Journal of Cluster Science Année : 2011

Crystal Structure, Photophysical Properties, and Theoretical Investigation of Extremely Distorted Pentacapped Trigonal-Prismatic Undecasilver Clusters

C. W. Liu
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Hao-Wei Chang
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Ping-Kuei Liao
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Ching-Shiang Fang
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Samia Kahlal
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  • PersonId : 945136

Résumé

A new cluster family of the type [Ag11(S){S2P(OR)2}8]+ (R = Et, Pr, iPr) has been synthesized and characterized as their hexafluorophosphate salts. These compounds are the first silver dithiophosph(in)ato complexes exhibiting photoluminescence at ambient temperature. Their unprecedented skeletal structure describes a very distorted pentacapped trigonal-prismatic polyhedron. Geometry optimizations by DFT calculations on the R = H model reproduce the same structural arrangement in the ground state. Its electronic structure exhibits a low-lying LUMO with a large Ag(5s/5p) character whereas the highest occupied levels have a major contribution from the ligand sulfur lone pairs. The above-mentioned orbitals are shown to be responsible for the optical absorption and emission properties of these compounds.

Dates et versions

hal-00860084 , version 1 (10-09-2013)

Identifiants

Citer

C. W. Liu, Hao-Wei Chang, Ping-Kuei Liao, Ching-Shiang Fang, Jean-Yves Saillard, et al.. Crystal Structure, Photophysical Properties, and Theoretical Investigation of Extremely Distorted Pentacapped Trigonal-Prismatic Undecasilver Clusters. Journal of Cluster Science, 2011, 22 (3), pp.381-396. ⟨10.1007/s10876-011-0389-z⟩. ⟨hal-00860084⟩
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