Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest.

Autor: Lamsabhi AM; Departamento de Química, Módulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, 28049, Madrid, Cantoblanco, Spain., Mó O; Departamento de Química, Módulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, 28049, Madrid, Cantoblanco, Spain., Guillemin JC; Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes, CNRS, ISCR - UMR6226, F-35000, Rennes, France., Yáñez M; Departamento de Química, Módulo 13, Facultad de Ciencias, and Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, 28049, Madrid, Cantoblanco, Spain. manuel.yanez@uam.es.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2024 Sep 24; Vol. 30 (10), pp. 347. Date of Electronic Publication: 2024 Sep 24.
DOI: 10.1007/s00894-024-06149-y
Abstrakt: Context: 1,1- and 1,2-ethenedithiol are elusive systems that could potentially exist in interstellar space, similar to analogous diols. In this paper, we investigate the structure, stability, and bonding characteristics of these compounds as well as the ions produced by protonation, deprotonation, or simple ionization processes. 1,2-ethenedithiol has two isomers, Z and E, with the most stable conformer being syn-anti for the Z isomer and anti-anti for the E isomer. However, the energy gaps between the different conformers are never larger than 6 kJ·mol -1 . For 1,1-ethenedithiol, the global minimum is the syn-anti conformer. The vertical and adiabatic ionization processes as well as the intrinsic basicities and acidities of these families of compounds were analyzed and compared with those of the corresponding diols previously reported in the literature. This comparison revealed not only the numerical differences in these thermodynamic properties but also distinct trends between the two families of compounds.
Methods: State-of-the-art G4 ab initio calculations were employed to calculate the structures and total energies of the systems under investigation. The QTAIM, ELF, and NBO approaches were used to analyze the electron density of all the neutral and charged systems included in our study. Van der Waals contributions, when relevant, were analyzed by locating regions of low reduced density gradient(s) using the NCIPLOT approach.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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