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EVIDENCE FOR NOBLE GAS-METAL CHEMICAL BONDING: FT-MICROWAVE SPECTRA, GEOMETRIES AND HYPERFINE CONSTANTS OF THE COMPLEXES Ar-CuX (X=F, Cl, Br).

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19930

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Title: EVIDENCE FOR NOBLE GAS-METAL CHEMICAL BONDING: FT-MICROWAVE SPECTRA, GEOMETRIES AND HYPERFINE CONSTANTS OF THE COMPLEXES Ar-CuX (X=F, Cl, Br).
Creators: Evans, Corey J.; Gerry, Michael C. L.
Issue Date: 2000
Abstract: The rotational spectra of the complexes Ar-CuF, Ar-CuCl and Ar-CuBr have been measured between 5-22 GHz using a cavity pulsed jet Fourier transform microwave spectrometer. They were prepared by ablating Cu metal with a Nd: YAG laser (532 nm) and allowing the vapour to react with a suitable precursor contained as $< 1%$ in the Ar backing gas of the jet. The complexes are linear and rather rigid, with the Ar-Cu stretching frequency estimated as $\sim 200 cm^{-1}$. Ground state effective $(r_{o}$) and, where possible, substitution ($r_{s}$,) and double substitution ($r_{d}$) geometries have been obtained. The Ar-Cu bonds are short (2.22-2.30{\AA}). Large changes in the Cu nuclear quadrupole coupling constants indicate extensive charge rearrangement on complex formation. Ab initio calculations at the MP2 level of theory predict an Ar-Cu bond energy in Ar-CuF of $\sim 47 kJ mol^{-1}$, along with a transfer of $\sim 0.1$ electron from Ar to Cu. The whole picture is consistent with weak Ar-Cu covalent bonding.
URI: http://hdl.handle.net/1811/19930
Other Identifiers: 2000-WE-08
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