AI Article Synopsis
- - Ethanethiol, a colorless organosulfur compound with a strong odor, has been found in space but its molecular interactions, particularly the dimer structure, are not well understood, unlike ethanol.
- - This study utilized the MP2 computational method to analyze the stability and properties of ethanethiol monomers and dimers, discovering that the gauche conformation is more stable than the trans form.
- - Eight different dimer configurations were identified, categorized as trans-trans, gauche-gauche, and trans-gauche, with the trans-gauche variant showing the highest stability, influenced primarily by dispersion forces.
Article Abstract
Ethanethiol, also known as ethyl mercaptan, is an organosulfur compound that appears as a colorless liquid with a distinctive odor. It has been detected in the interstellar medium, and its self-association has been the subject of a few known experimental studies, where the SH vibrational mode was used. However, unlike the analogous ethanol dimer, the ethanethiol dimer has not been thoroughly explored theoretically. In this study, ethanethiol and dimers were investigated using the MP2 method with various basis sets to determine the properties and stability of these structures. For the monomer, both trans and gauche structures were computed, with the gauche conformer being more stable, consistent with the available data in the literature. Local mode decomposition analysis of monomers showed that the CH rocking mode, associated with the CSH bending, is present only for the gauche isomer aligning with the experimental assignments. Furthermore, eight stable dimer configurations were identified and categorized into three groups: trans-trans, gauche-gauche, and trans-gauche isomers. Among these, the trans-gauche isomer was found to be the most stable. Dispersion is the dominant term for the ethanethiol dimer.
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Article Synopsis
- - Ethanethiol, a colorless organosulfur compound with a strong odor, has been found in space but its molecular interactions, particularly the dimer structure, are not well understood, unlike ethanol.
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