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Volumn , Issue 33, 2007, Pages 5163-5167

Synthesis, characterization and quantum mechanical calculations of [Au 18Se8(dppthph)6]Cl2

Author keywords

Cluster complexes; FT ESI mass spectrometry; Gold; Photoluminescence measurements; SCS MP2 calculations; Selenium

Indexed keywords

DIMERS; GOLD; MASS SPECTROMETRY; QUANTUM THEORY; SELENIUM COMPOUNDS;

EID: 36549065111     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200700870     Document Type: Article
Times cited : (16)

References (46)
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  • 26
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    • Crystallographic data: 1a: [Au18Se8(dppthph) 6]Cl2·9CH2Cl2: C 177H150Au18Cl20P12S 6Se8; triclinic, space group P1, Z, 2; a, 1819.2(4, b, 2402.5(5, c, 2499.9(5) pm, a, 95.37(3, β, 91.07(3, γ, 103.53(3)°; V, 10567(4) × 106 pm3; T, 180(2) K; ρ calcd, 2.429 g cm-3, 57341 data measured of which 34770 were unique (Rint, 0.0784, 2026 parameters; GoF, 1.017, wR2, 0.206 (all data, R1, 0.078 [I > 2σ(I, largest diff. peak/hole: 4.63/-5.96 eA -3 [the relatively high remaining electron density is located close to Au2 (95.3 pm, 1b: [Au18Se8-(dppthph) 6]Cl2
    • -3. CCDC-655627 (1a) and -655628 (1b) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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    • Selected bond lengths of the optimized structure: Au⋯Au (within the heterocubane unit) 303.0 pm, Au-Se (within the heterocubane unit) 246.6 pm, Au-Se (from the heterocubane unit to Se outside of it) 251.3 pm; for experimental values see Figure 1.
    • Selected bond lengths of the optimized structure: Au⋯Au (within the heterocubane unit) 303.0 pm, Au-Se (within the heterocubane unit) 246.6 pm, Au-Se (from the heterocubane unit to Se outside of it) 251.3 pm; for experimental values see Figure 1.
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    • private communication
    • S. Grimme, private communication, 2006.
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    • Full relaxation of the core causes a collapse of the structure with the gold atoms approaching each other and the selenium atoms pushed apart. Obviously, this movement is hindered by the bulky side groups attached to the gold atoms in the full cluster
    • Full relaxation of the core causes a collapse of the structure with the gold atoms approaching each other and the selenium atoms pushed apart. Obviously, this movement is hindered by the bulky side groups attached to the gold atoms in the full cluster.


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