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Vibrational frequencies and structural determinations of 1,4-thioxane
M W Ellzy1, J O Jensen, H F Hameka
1US Army Edgewood Research Development and Engineering Center, Aberdeen Proving Grounds, MD 21010-5423, USA. michael.ellzy@sbccom.apgea.army.mil
Summary
We analyzed 1,4-thioxane structure and infrared spectra using quantum chemical methods. The molecule
Area of Science:
- Computational Chemistry
- Molecular Spectroscopy
Background:
- 1,4-thioxane shares structural similarities with cyclohexane.
- Its symmetry is relevant to the study of chemical warfare agents like mustard gas (HD).
Purpose of the Study:
- To perform a detailed analysis of 1,4-thioxane's structure and infrared spectra.
- To investigate the vibrational frequencies and molecular symmetry of 1,4-thioxane.
Main Methods:
- Utilized standard quantum chemical techniques.
- Calculated vibrational frequencies at MP2 and DFT levels of theory.
- Employed the 6-31G* basis set for calculations.
Main Results:
- Detailed analysis of 1,4-thioxane's structure and infrared spectra.
- Vibrational frequencies were computed.
- Identified the stable Cs configuration, analogous to cyclohexane's chair form.
- Observed high-energy forms with C1 and C2 symmetry.
Conclusions:
- The study provides a comprehensive understanding of 1,4-thioxane's molecular properties.
- The findings contribute to the knowledge of heterocyclic compounds and their spectral characteristics.
- The structural and symmetry insights are valuable for related chemical studies.