Observation and theoretical analysis of the "sensitive coordination sites" in the isopolyoxomolybdate cluster [Mo36O 112(H2O)14]8-

Journal of Cluster Science

Volumn 17, Issue 2, 2006, Pages 257-266

  Long, De Liang ^a   Streb, Carsten ^a   Kögerler, Paul ^b   Cronin, Leroy ^a  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

Isopolymolybdate; Self assembly; Sensitive coordination sites; Theoretical studies

Indexed keywords

EID: 33751510197     PISSN: 10407278     EISSN: 15728862     Source Type: Journal    
DOI: 10.1007/s10876-006-0058-9     Document Type: Article

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20. i symmetry was maintained. These coordinates were then allowed to relax until the total DFT energies converged, this resulted in maximum deviations smaller than 0.04 Å from the initial crystallographic coordinates. Atomic point charges were derived from the such-obtained final geometries using the Löwdin formalism. The use of the COSMO solvation model to account for continuum polarization effects in aqueous solution significantly and evenly decreased the energies of the frontier orbitals but did not significantly affect the charge distributions.