The Generation, Microwave Spectrum, and Structure of Propadienethione, H2C=C=C=S

R. D. Brown, K. G. Dyall, P. S. Elmes, P. D. Godfrey, D. McNaughton

Research output: Contribution to journalArticleResearchpeer-review

24 Citations (Scopus)

Abstract

The third member of the cumulene-thione series H2CnS, propadienethione, has been produced by pyrolysis of cyclopenteno-l,2,3-thiadiazole and detected by microwave spectroscopy. The rotational constants from a number of isotopomers have been used to derive a molecular geometry, which shows that propadienethione is a planar molecule of symmetry, C unlike propadienone which is kinked. A fully optimized geometry from a set of ab initio calculations done at the MP3/6-31G”” level is in agreement with the experimental results. The dipole moment has been calculated from the Stark effect to be 2.064 Debye.

Original languageEnglish
Pages (from-to)789-792
Number of pages4
JournalJournal of the American Chemical Society
Volume110
Issue number3
DOIs
Publication statusPublished - Feb 1988

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