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http://dx.doi.org/10.5012/bkcs.2009.30.12.2927

Density Functional Theoretical Study on the Hydricities of Transition Metal Hydride Complexes in Water  

Kang, Suk-Bok (Department of Statistics, Yeungnam University)
Cho, Young-Seuk (Department of Statistics, Pusan National University)
Hwang, Sun-Gu (Department of Nanomedical Engineering, Pusan National University)
Publication Information
Bulletin of the Korean Chemical Society / v.30, no.12, 2009 , pp. 2927-2929 More about this Journal
Abstract
The hydricities of d$^6$ metal hydride complexes in aqueous solution were calculated by using density functional theoretical (DFT) calculations coupled with a Poisson-Boltzmann (PB) solvent model. Hydricity describes the hydride donor ability of the metal-hydrogen bond, which assists in the study of the mechanism of many catalytic processes and chemical reactions that involve transition metal hydrides. The calculation scheme produced hydricity values that were in good agreement with experimental estimation. The inclusion of a water molecule as a weakly bound ligand to five-coordinate metal complexes gave an improved correlation result.
Keywords
DFT; Hydricity; Transition metal hydride complexes;
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