CONFORMATIONAL ANALYSIS OF THIODIGLYCOL AND 2-HYDROXYETHYL ETHYL SULFIDE

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 Title: CONFORMATIONAL ANALYSIS OF THIODIGLYCOL AND 2-HYDROXYETHYL ETHYL SULFIDE Creators: Suenram, R. D.; Plusquellic, D. F.; Hight Walker, A. R.; Jensen, J. O.; Samuels, A. C.; Xu, Li-Hong; Pakianathan, S. Issue Date: 2001 Publisher: Ohio State University Abstract: Last year at this meeting, we presented the conformational analysis of ethyl $sulfide.^{a}$ Here we report on the conformational analysis of two similar species, thiodiglycol (TDG) and 2-hydroxyethyl ethyl sulfide (HOEES) that are hydrolysis products found in the degradation of mustard gas. These studies are aimed at developing a rotational database to enable Fourier transform microwave (FTMW) spectroscopy to be used as a detection technique for chemical compounds related to chemical weapons (CW) technology. In addition to their importance in CW analysis, they present interesting spectroscopic problems as might be envisioned for single-bonded compounds with hydroxyl groups terminating the chain. Accordingly, we have identified three conformational isomers for TDG and two for HOEES in the gas phase. Details of the rotational analysis using a new interactive assignment program will be given. In addition, a comparison will be made between the observed and ab initio-calculated conformational structures. Description: $^{a}$Talk TD11 Author Institution: National Institute of Standards and Technology; Optical Technology Division, National Institute of Standards and Technology; Optical Technology Division, Edgewood Chemical and Biological Center; Passive Standoff Detection, Edgewood Chemical and Biological Center; Passive Standoff Detection, University of New Brunswick; Department of Physical Sciences, University of New Brunswick URI: http://hdl.handle.net/1811/20096 Other Identifiers: 2001-RB-03