THEORETICAL STUDIES OF THE $C_{3}H_{2}O$ POTENTIAL SURFACE: A MECHANISM FOR PROPYNAL FORMATION AND DEPLETION

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1996

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Ohio State University

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The C3H2O potential surface has been calculated at the HF/6-31G*, QCISD(T)/6-31G*, and MP2/6-31G* levels of theory. Nineteen minima including the C3−H2O complex and fifteen transition states have been located. The predicted mechanism involves successive hydrogen shifts along the CCCO backbone with the necessary energy provided by photolysis. The presence and absence of experimentally observed C3H2O isomers under different photolytic conditions are satisfactorily explained.

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Author Institution: Department of Chemistry and The Center for Chemical Physics, University of Florida

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http://hdl.handle.net/1811/13695

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999