Vibrational frequencies and structural determinations of 1,4-thioxane.
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.
Ellzy
M W
MW
US Army Edgewood Research Development and Engineering Center, Aberdeen Proving Grounds, MD 21010-5423, USA. michael.ellzy@sbccom.apgea.army.mil
Jensen
J O
JO
Hameka
H F
HF
Kay
J G
JG
Zeroka
D
D
D002849:Chromatography, Gas; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D006586:Hexanes / Q000737:chemistry; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009151:Mustard Gas / Q000378:metabolism; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
D006573:Heterocyclic Compounds, 1-Ring; D006586:Hexanes; C456964:1,4-thioxane; D009151:Mustard Gas