Is Butatrienone (H2C=C=C=C=0) Kinked?

Ronald D. Brown, Peter D. Godfrey, Martin J. Ball, Stephen Godfrey, Donald McNaughton, Martin Rodler, Burkhard Kleibömer, Robert Champion

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Abstract

We have studied by microwave spectroscopy the vibrational satellite series of H2C4O and D2C4O that is associated with the lowest out-of-plane bending mode From a semirigid bender analysis, including data of up to v15 = 5, it is concluded that a shallow single-minimum potential is responsible for the observed pattern. Parallel to this study we carried out 6-31G MO calculations, which yielded a barrier to planarity of only 5.6 cm-1, in contrast to a value of 433 cm–1 obtained in a previous study by Farnell and Radom. We conclude that butatrienone is not kinked in its equilibrium configuration.

Original languageEnglish
Pages (from-to)6534-6538
Number of pages5
JournalJournal of the American Chemical Society
Volume108
Issue number21
DOIs
Publication statusPublished - 1 Jan 1986

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