Far-infrared spectrum and ab initio calculations for vinylene carbonate Academic Article uri icon

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.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

  • Autrey, D., del Rosario, A., & Laane, J.

citation count

  • 1

complete list of authors

  • Autrey, D||del Rosario, A||Laane, J

publication date

  • September 2000