Theoretical Calculations on the Interaction of CO with MgO and CaO

Suchada Utamapanya, J. V. Ortiz, Kenneth J. Klabunde

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Ab initio calculations have been performed on linear and cyclic structures resulting from the interaction of CO with MgO and CaO. For the MgO case, linear carbonyl (OC-MgO) and isocarbonyl (CO-MgO) minima are higher in energy than a four-membered ring geometry with CI, symmetry. Linear carbonyl and isocarbonyl structures spontaneously rearrange to two cyclic minima in the CaO case. The first of these resembles the Mg cyclic structure, but the second has a Ca-O-C three-membered ring. All of the cyclic structures contain a metal dication coordinated to a bent CO2 2- ligand.

Original languageEnglish (US)
Pages (from-to)799-802
Number of pages4
JournalJournal of the American Chemical Society
Volume111
Issue number3
DOIs
StatePublished - Feb 1989

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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