Hoppe, Diana and Schemmel, Dominik and Schuetz, Martin and Pfitzner, Arno (2009) Nb and Ta Adducts: Connecting d(0) Metal Chlorides and Phosphorus Sulfide Cages. CHEMISTRY-A EUROPEAN JOURNAL, 15 (29). pp. 7129-7138. ISSN 0947-6539, 1521-3765
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Phosphorus sulfide cages alpha-P4S4, alpha-P4S5, beta-P4S5, and beta-P4S6 and transition-metal chlorides TaCl5 and NbCl5 form molecular adducts in CS2/n-hexane. The crystal structures of the adducts (TaCl5)(alpha-P4S4), (TaCl5)(alpha-P4S5), (TaCl5)(beta-P4S5), (NbCl5)(beta-P4S5), and (TaCl5)(beta-P4S6) are reported and their conformation and energetic stability are discussed on the basis of ab initio electronic structure calculations. Furthermore bond lengths of coordinated and noncoordinated phosphorus sulfide cages obtained from experiment and theory are compared, emphasizing the changes within the cages that emerge upon coordination.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AUXILIARY BASIS-SETS; RAY CRYSTAL-STRUCTURE; ETA(1)-P-BASAL COORDINATION; ELECTRON CORRELATION; AB-INITIO; P4X3 X; TETRAPHOSPHORUS; MOLECULES; SULFUR; ENERGY; ab initio calculations; molecular adducts; niobium; phosphorus; sulfur; tantalum |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Oct 2020 05:38 |
| Last Modified: | 12 Oct 2020 05:38 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29669 |
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