Structures of isolated Co2(alcohol)1 cluster anions

P. M. Bialach; M. Braun; A. Lüchow; M. Gerhards

doi:10.1039/B912703H

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Physical Chemistry Chemical Physics

Issue 44, 2009

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Structures of isolated Co₂(alcohol)₁ cluster anions

P. M. Bialach , M. Braun , A. Lüchow and M. Gerhards

Phys. Chem. Chem. Phys., 2009, 11, 10403-10408

DOI: 10.1039/B912703H
Received 26 Jun 2009, Accepted 02 Sep 2009
First published on the web 24 Sep 2009

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Abstract
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Cobalt–alcohol cluster anions of the form Co₂(alcohol)₁⁻ (alcohol = methanol, ethanol, propanol) are produced in a supersonic beam by using pulsed laser vaporization. The clusters are studied with IR spectroscopy in order to obtain vibrational spectra in the OH stretching region. The mechanisms of photodetachment and photodissociation are discussed. By comparing with DFT calculations the vibrational spectra are explained and structures are obtained in which the OH group of the alcohols is directed on the Co–Co bond. The reliability of DFT calculations with respect to clusters containing a Co₂⁻ dimer is further confirmed by comparison with high level CASPT2 calculations.

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Calculated frequencies; binding energies, electron affinitiesand selected bond parameters; Cartesian coordinates; geometries ofanionic and neutral clusters
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Physical Chemistry Chemical Physics

Structures of isolated Co₂(alcohol)₁ cluster anions

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