Molecular structure of divinyl sulphone as studied by electron diffraction, vibrational spectroscopy, and semiempirical CNDO/2 molecular-orbital calculations

István Hargittai, Béla Rozsondai, Bertram Nagel, Petra Bulcke, Germaine Robinet, Jean Francois Labarre

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Abstract

An electron-diffraction structure analysis has yielded the following bond lengths (ra) for the title compound: S=O 1.438(3), S-C 1.769(4), C=C 1.332(4), and C-H 1.118(6) Å. Of the bond angles, the following two are reliablydetermined: O=S=O 119.5(12) and S-C=C121.5(3)°. CNDO/2 molecular-orbital calculations indicatethe coexistence of three conformers. At least two, possibly more, conformers are present in the vapour according to the electron-diffraction data, which also indicate that the C=C bonds tend to eclipse the other bonds. Comparison of a number of bands in the i.r. and Raman spectra for different states of the compound shows the coexistence of at least two, possibly more, conformers in the liquid and in the supercooled liquid, while there is only one form in the crystalline phase. The S=O bond lengths and stretching frequencies are consistent with empirical relations found for a relatively large series of sulphones.

Original languageEnglish
Pages (from-to)861-868
Number of pages8
JournalJournal of the Chemical Society, Dalton Transactions
Issue number7
DOIs
Publication statusPublished - Dec 1 1978

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ASJC Scopus subject areas

  • Chemistry(all)

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