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Is the ethylenedione radical anion linear or bent?

Duke, Brian J. (1990). Is the ethylenedione radical anion linear or bent?. Journal of Molecular Structure: THEOCHEM,205(C):279-285.

Document type: Journal Article
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Title Is the ethylenedione radical anion linear or bent?
Author Duke, Brian J.
Journal Name Journal of Molecular Structure: THEOCHEM
Publication Date 1990
Volume Number 205
Issue Number C
ISSN 0166-1280   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-45149138877
Start Page 279
End Page 285
Total Pages 7
Place of Publication Netherlands
Publisher Elsevier BV
Field of Research CHEMICAL SCIENCES
Abstract The ethylenedione radical anion (C2O2-), a possible intermediate in the reduction of carbon monoxide by alkali metals, was investigated using molecular orbital methods. At the Hartree-Fock level the anion is predicted to be linear, in agreement with Linnett's double-quartet theory, but inclusion of electron correlation at the MP2 level leads to the prediction that the anion is bent in a planar trans configuration, which is in agreement with the reported MINDO/3 structure.
DOI http://dx.doi.org/10.1016/0166-1280(90)85127-9   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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Created: Fri, 29 Aug 2014, 20:29:04 CST by Anthony Hornby