1,1-和 1,2-ethenedithiol 的特征,这些难以捉摸的化合物具有潜在的天体化学价值。

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Al Mokhtar Lamsabhi, Otilia Mó, Jean-Claude Guillemin, Manuel Yáñez
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引用次数: 0

摘要

背景:1,1-和 1,2-ethenedithiol 是一种难以捉摸的系统,有可能存在于星际空间,与类似的二元醇类似。在本文中,我们研究了这些化合物的结构、稳定性和键合特征,以及质子化、去质子化或简单电离过程产生的离子。1,2-ethenedithiol 有两种异构体,即 Z 和 E,其中最稳定的构象为 Z 异构体的同反构象和 E 异构体的反反构象。然而,不同构象之间的能量差距永远不会超过 6 kJ-mol-1。对于 1,1-ethenedithiol 而言,全局最小值是同反构象。我们分析了这些化合物系列的垂直和绝热电离过程以及固有碱性和酸性,并将其与之前文献中报道的相应二元醇进行了比较。这种比较不仅揭示了这些热力学性质的数值差异,而且还揭示了这两类化合物之间的明显趋势:方法:采用最先进的 G4 ab initio 计算方法来计算所研究体系的结构和总能量。我们采用 QTAIM、ELF 和 NBO 方法分析了研究中所有中性和带电系统的电子密度。在相关情况下,还使用 NCIPLOT 方法通过定位低还原密度梯度区域来分析范德瓦耳斯贡献。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest

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.

Graphical Abstract

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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