Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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)
  • Published : 2009.12.20
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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.

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