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RING-PUCKERING CONFORMATIONS OF 3-HYDROXYTETRAHYDROTHIOPHENE AND TETRAHYDROTHIOPHEN-3-ONE FROM ROTATIONAL SPECTROSCOPY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20099

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Title: RING-PUCKERING CONFORMATIONS OF 3-HYDROXYTETRAHYDROTHIOPHENE AND TETRAHYDROTHIOPHEN-3-ONE FROM ROTATIONAL SPECTROSCOPY
Creators: Torok, Charles R.; Tubergen, Michael J.
Issue Date: 2001
Abstract: Rotational spectra of the heterocyclic rings 3-hydroxytetrahydrofuran and tetrahydrothiophen-3-one have been recorded using a Fourier-transform microwave spectrometer. Spectra of the $^{34}S$ and $^{13}C$ isotopomers were recorded in natural abundance. The a-, b-, and c-type transitions observed for each species were fit to a Watson A-reduction Hamiltonian, which led to the rotational constants $A = 4272.6617 (9)$, $B = 2764.5523 (7)$, and $C = 2250.1361 (4)$ MHz for 3-hydroxytetrahydrothiophene and $A = 5623.697 (1)$, $B = 2431.3551 (4)$, and $C = 1801.4946 (4)$ MHz for tetrahydrothiophen-3-one. Ring-puckering conformations were determined from fitting the rotational constants as well as from Kraitchman calculations of the atomic coordinates. Ab initio calculations at the $MP2/6-31+G^{**}$ level support the experimental structures.
URI: http://hdl.handle.net/1811/20099
Other Identifiers: 2001-RB-06
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