Journal of Cluster Science

, Volume 17, Issue 2, pp 257–266 | Cite as

Observation and Theoretical Analysis of the “Sensitive Coordination Sites” in the Isopolyoxomolybdate Cluster \([\hbox{Mo}_{36}\hbox{O}_{112}(\hbox{H}_{2}\hbox{O})_{14}]^{8-}\)

  • De-Liang Long
  • Carsten Streb
  • Paul Kögerler
  • Leroy Cronin
Article

Two isopolyoxomolybdate {Mo36} cluster compounds are presented, where one incorporates two sodium ions into the {Mo36} cluster cavity and the other does not, showing different “sensitive coordination sites” to organic cation ligands TEAH+ (protonated triethanolamine) as identified by X-ray crystallography, and rationalized by DFT calculations. The compound (TEAH)6{Na2 [Mo36O112(H2O)14]}· 28H2O (1) crystallizes in the trinclinic space group P−1, a=15.8931(2) Å, b=17.3089(2) Å, c=18.1880(3) Å, \(\alpha=101.210(1)\), \(\beta= 95.481(1)\), \(\gamma=116.585(1)^{\circ}\), V=4292.95(10) Å3, Dc=2.688 g cm−3. 16838 unique reflections and 1213 refined parameters were used in structure refinement. R1=0.032, R2=0.071. When sodium is eliminated from the reaction system, the new compound (TEAH)8[Mo36O112 (H2O)14]· 10 H2O (2) was also isolated and crystallographically characterized. Compound 2 crystallizes in the monoclinic space group P−1, a=16.3351(3) Å, b=16.5709(4) Å, c=18.5803(5) Å, \(\alpha=83.330(1)\), \(\beta=65.010(2)\), \(\gamma=85.107(2)^{\circ}\), V=4524.08(18) Å3, Dc=2.525 g cm−3. 17591 unique reflections and 1016 refined parameters were used in structure refinement. R1=0.044, R2=0.128.

Key words

Isopolymolybdate sensitive coordination sites self assembly theoretical studies 

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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • De-Liang Long
    • 1
  • Carsten Streb
    • 1
  • Paul Kögerler
    • 2
  • Leroy Cronin
    • 1
  1. 1.WestCHEM, Department of ChemistryJoseph Black Building, The University of GlasgowGlasgowUK
  2. 2.Department of Physics and Astronomy and Ames LaboratoryIowa State UniversityIowaUSA

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