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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 12
BKCSDE 30(12)
December 20, 2009 

Density Functional Theoretical Study on the Hydricities of Transition Metal Hydride Complexes in Water
Suk Bok Kang, Young Seuk Cho, Sungu Hwang*
DFT, Hydricity, Transition metal hydride complexes
The hydricities of d6 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.
2927 - 2929
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