Observation and theoretical analysis of the “sensitive coordination sites” in the isopolyoxomolybdate cluster [Mo36O112(H2O)14]8-

Long, D.-L. , Streb, C., Kögerler, P. and Cronin, L. (2006) Observation and theoretical analysis of the “sensitive coordination sites” in the isopolyoxomolybdate cluster [Mo36O112(H2O)14]8-. Journal of Cluster Science, 17(2), pp. 257-266. (doi:10.1007/s10876-006-0058-9)

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Publisher's URL: http://dx.doi.org/10.1007/s10876-006-0058-9

Abstract

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, α = 101.210(1), β = 95.481(1), γ = 116.585(1)º 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, V=4524.08(18)Å3, D c=2.525 g cm− 3. 17591 unique reflections and 1016 refined parameters were used in structure refinement. R1=0.044, R2=0.128.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Long, Dr Deliang and Cronin, Professor Lee and Streb, Mr Carsten
Authors: Long, D.-L., Streb, C., Kögerler, P., and Cronin, L.
Subjects:Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
University Centres > Glasgow Materials Research Initiative
Journal Name:Journal of Cluster Science
Publisher:Kluwer Academic Publishers-Plenum Publishers
ISSN:1040-7278
ISSN (Online):1572-8862

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