Far-infrared spectrum and ab initio calculations for vinylene carbonate
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abstract
The far-infrared spectrum of vinylene carbonate shows five closely spaced bands near 233 cm-1, characteristic of a nearly harmonic ring-puckering potential energy function. Using a coordinate dependent kinetic energy expansion, the potential energy function was determined to be V (cm-1) = 1.652 x 105x2 - 1.416 x 105x4 where x is the puckering coordinate in . This shows the molecule to be much more rigid than the similar 3-cyclopenten-1-one due to bonding interactions involving the oxygen atoms adjacent to the carbonyl group. Ab initio calculations with a B3LYP/6-311 ++G** basis set yield structural data in good agreement with the previous microwave work and also predict vibrational frequencies that correspond closely to the experimental values. (C) 2000 Elsevier Science B.V.