RETRACTED:Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC Journal of Physical Organic Chemistry Pub Date : 2023-06-05 DOI:10.1002/poc.4548
Waqas Amber Gill, Muhammad Usman Khan, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua
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Abstract

Carbon disulfide dimer (CS2)2 is a model system that has been widely studied in the field of computational chemistry because of its relevance to a variety of chemical and biological processes. The (CS2)2 dimer is a relatively simple molecular system composed of two carbon disulfide (CS2) molecules interacting with each other through intermolecular forces. Despite its apparent simplicity, the (CS2)2 dimer exhibits a rich array of structural and dynamical properties that are of great interest to researchers. In this research, we present an ab initio study of the intermolecular interactions in the carbon disulfide dimer (CS2)2 using an improved Lennard–Jones (ILJ) potential with CCSD(T)/QZVPP calculations. The potential energy surface of (CS2)2 is calculated using high-level quantum mechanical calculations based on the CCSD(T)/def2-qzvpp method, which accurately accounts for electron correlation effects. The resulting potential energy surface is then fitted to an ILJ potential energy function, which includes both long-range dipole–dipole interactions and short-range repulsive interactions. The calculated potential energy surface reveals a rich variety of structural and dynamical properties of (CS2)2, including multiple minima and saddle points, which are sensitive to the relative orientation of the two CS2 molecules. It is essential to use extended basis sets to accurately incorporate the significant quadrupole moment of CS2, which we have calculated to be 2.44 a.u. The results of this study demonstrate the importance of using high-level ab initio methods for the accurate calculation of potential energy surfaces in complex molecular systems such as (CS2)2. The use of an ILJ potential, which takes into account both dipole–dipole interactions and short-range repulsive interactions, provides a more accurate and efficient approach for modeling intermolecular interactions in (CS2)2 and other similar systems. The results of this study will be useful for understanding the behavior of carbon disulfide dimers in different environments and for the development of new materials and chemical processes.

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探索二硫化碳二聚体中的分子间相互作用:利用改进的Lennard–Jones势能面进行的从头算研究
二硫化碳(CS2)2 是计算化学领域广泛研究的一个模型系统,因为它与各种化学和生物过程相关。(CS2)2 二聚体是一个相对简单的分子体系,由两个通过分子间作用力相互作用的二硫化碳 (CS2) 分子组成。尽管(CS2)2 二聚体表面上看似简单,但其丰富的结构和动力学特性却引起了研究人员的极大兴趣。在这项研究中,我们利用改进的伦纳德-琼斯(ILJ)势能和 CCSD(T)/QZVPP 计算,对二硫化碳二聚体 (CS2)2 中的分子间相互作用进行了原子序数研究。(CS2)2 的势能面是通过基于 CCSD(T)/def2-qzvpp 方法的高级量子力学计算得出的,该方法精确地考虑了电子相关效应。然后将得到的势能面与 ILJ 势能函数进行拟合,其中包括长程偶极子-偶极子相互作用和短程斥力相互作用。计算得到的势能面揭示了 (CS2)2 丰富多样的结构和动力学特性,包括多个最小值和鞍点,这对两个 CS2 分子的相对取向非常敏感。本研究的结果表明了使用高级原子序数方法精确计算 (CS2)2 等复杂分子体系势能面的重要性。ILJ 电位同时考虑了偶极-偶极相互作用和短程斥力相互作用,为 (CS2)2 和其他类似体系中的分子间相互作用建模提供了一种更精确、更有效的方法。这项研究的结果将有助于理解二硫化碳二聚体在不同环境中的行为,并有助于开发新材料和化学工艺。
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来源期刊
CiteScore
3.60
自引率
11.10%
发文量
161
审稿时长
2.3 months
期刊介绍: The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
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