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The gas-phase molecular structure of 1-thia-spiro [2.5] octane: A microwave and molecular mechanics study

Authors
Journal
Journal of Molecular Spectroscopy
0022-2852
Publisher
Elsevier
Publication Date
Volume
132
Issue
1
Identifiers
DOI: 10.1016/0022-2852(88)90064-1
Disciplines
  • Mathematics
  • Physics

Abstract

Abstract This paper describes the results on the gas-phase molecular structure of 1-thia-spiro [2.5] octane probed by a combination of microwave experiments and molecular mechanics calculations. Of the two theoretically predicted conformational isomers only one has been detected experimentally showing a pseudoequatorial orientation for the sulfur atom. A set of geometrical parameters which gives a good fit to the rotational constants has been derived. In agreement with molecular mechanics predictions, we conclude that the cyclohexane ring has a slightly flattened chair conformation.

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