Vibrational frequencies and structural determinations of 1,4-thioxane.

M W Ellzy, J O Jensen, H F Hameka, J G Kay, D Zeroka

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 57(12) , 2417-32, (2001)

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Abstract

We present a detailed analysis of the structure and infrared spectra of 1,4-thioxane. The vibrational frequencies of the 1,4-thioxane molecule were analyzed using standard quantum chemical techniques. Frequencies were calculated at the MP2 and DFT levels of theory using the standard 6-31G* basis set. The structural transformation of the chemical agent bis (2-chloroethyl) sulfide (HD, mustard gas) and the related symmetry to a previously study compound(4) makes the symmetry of the 1,4-thioxane molecule an interesting candidate for study. The molecule exists normally in a Cs configuration similar to the chair form of cyclohexane. High-energy forms of 1,4-thioxane with C1 and C2 symmetry also exist.