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

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 C s configuration similar to the chair form of cyclohexane. High-energy forms of 1,4-thioxane with C 1 and C 2 symmetry also exist.