Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Airan F. S. Brito, Adelia J. A. Aquino, José Roberto dos Santos Politi, João B. L. Martins
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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 CH2 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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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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