Theoretical study of the water exchange reaction on divalent zinc ion using density functional theory

Hartmann M, Clark T, van Eldik R (1996)


Publication Status: Published

Publication Type: Journal article

Publication year: 1996

Journal

Publisher: Springer Verlag (Germany)

Book Volume: 2

Pages Range: 354-357

Journal Issue: 9

DOI: 10.1007/s0089460020354.894

Abstract

The complexes [Zn(H2O)(5)](2+). 2H(2)O and [Zn(H2O)(4)](2+). 2H(2)O turnend out to be the most stable zinc complexes with seven and six water molecules, respectively. This implies that a heptacoordinated zinc(II) complex, where all water molecules are located in the co-ordination sphere, should be energetically highly unfavorable and that [Zn(H2O)(6)](2+) can quite readily push two coordinated water molecules into the solvation sphere. For the pentaqua complex [Zn(H2O)(5)](2+) only one water molecule is easily lost to the solvation sphere, which makes the [Zn(H2O)(4)](2+). H2O complex the most favorable in order to consider the limiting dissociative and associative water exchange process of hexacoordinated zinc(II). The dehydration and hydration energies using the most stable zinc(II) complexes [Zn(H2O)(4)](2+). 2H(2)O, [Zn(H2O)(5)](2+). 2H(2)O and [Zn(H2O)(4)](2+). H2O were calculated to be 24.1 and -21.0 kcal/mol, respectively.

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APA:

Hartmann, M., Clark, T., & van Eldik, R. (1996). Theoretical study of the water exchange reaction on divalent zinc ion using density functional theory. Journal of Molecular Modeling, 2(9), 354-357. https://dx.doi.org/10.1007/s0089460020354.894

MLA:

Hartmann, Michael, Timothy Clark, and Rudi van Eldik. "Theoretical study of the water exchange reaction on divalent zinc ion using density functional theory." Journal of Molecular Modeling 2.9 (1996): 354-357.

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