Abstract
Microwave spectroscopy of tetrahydrothiophen-3-one 34S and 13C isotopic species was used to determine the puckering conformation of the five-membered heterocyclic ring. Kraitchman and least-squares-fit analyses of the moments of inertia describe an envelope ring conformation with C(5) puckered out of the plane established by the remaining heavy atoms. The C(5)-envelope conformation was also found to be the lowest energy structure by ab initio (MP2/6-31G ∗∗) optimizations of the structure.
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