Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory
Hanauer H, Liehr G, Clark T, van Eldik R (2003)
Publication Type: Journal article
Publication year: 2003
Journal
Publisher: Wiley-VCH Verlag
Pages Range: 1562-1569
DOI: 10.1002/ejic.200390204
Abstract
We report experimental and theoretical studies on the structure and properties of carbonato and bicarbonato complexes of bis(1,10-phenanthroline)zinc(II). The complex [Zn(phen)2-O2CO] has been synthesized and DFT calculations have been performed based upon its X-ray structure. The carbonate ligand coordinates in a bidentate binding mode to the metal centre with Zn-O distances of 2.130 and 2.092 Å in the X-ray structure and 2.027 Å for both distances in the calculated gas-phase structure. Because of the fundamental role of (bicarbonato)ZnII complexes, especially in different carbonic anhydrases, the structures and properties of the experimentally unknown bicarbonato complexes of this kind were investigated using DFT with different basis sets up to the Ahlrichs triple zeta basis set with additional polarization functions. The bidentate bicarbonato complex [Zn(phen)2O2C(OH)]+ was found to be about 8.2 kcal·mol-1 (SHAsvp), 6.4 kcal·mol-1 (Ahlrichs triple zeta with polarization functions) and 3.5 kcal·mol-1 (Ahlrichs triple zeta) more stable than the quasi-monodentate bicarbonato complex [Zn(phen)20(OH)CO]+. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003).
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How to cite
APA:
Hanauer, H., Liehr, G., Clark, T., & van Eldik, R. (2003). Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory. European Journal of Inorganic Chemistry, 1562-1569. https://doi.org/10.1002/ejic.200390204
MLA:
Hanauer, Hans, et al. "Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory." European Journal of Inorganic Chemistry (2003): 1562-1569.
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