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Title: The electronic structure of the dizincocene core
Authors: Philpott, M.R. 
Kawazoe, Y.
Keywords: Charge density
Copper dimer Cu2
Density functional theory
Electron localization function
Electronic structure
Iron dimer Fe2
Quantum electronic structure
Zincous ion Zn2 2 +
Issue Date: 11-Sep-2006
Citation: Philpott, M.R., Kawazoe, Y. (2006-09-11). The electronic structure of the dizincocene core. Chemical Physics 327 (2-3) : 283-290. ScholarBank@NUS Repository.
Abstract: Ab initio plane wave based density functional theory calculations were used to examine the properties of the dimetal core of the recently synthesised dizincocene Zn2(η5-C5Me5)2. Neutral Zn2 and the zincous dication Zn2 2 + were the primary targets and copper dimer Cu2, iron dimer Fe2 and the simpler model dizincocene Zn2(η5-C5H5)2 were examined for comparisons. The zincous ion has features arising from mixing of s-, p-, and d-functions that appear in the isoelectronic copper Cu2 (S = 0) dimer, iron Fe2 (S = 0) dimer and the dizincocene molecule. Isometric surfaces of the total charge, Kohn-Sham level partial charge density and the electron localization function (ELF) are reported. The metal-metal valence basin of the ELF density comprised toroidal and axial components, a motif common to the copper and iron dimers and dizincocene. These results are important for understanding the structure of the known and hypothetical dimetallocenes of the first transition series. © 2006 Elsevier B.V. All rights reserved.
Source Title: Chemical Physics
ISSN: 03010104
DOI: 10.1016/j.chemphys.2006.04.021
Appears in Collections:Staff Publications

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