Computing Molecular Descriptors of Boron Icosahedral sheet

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-05 DOI:10.1002/qua.27443
D. Antony Xavier, Theertha Nair A., Muhammad Usman Ghani, Annmaria Baby, Fairouz Tchier
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Abstract

Boron, the element which is in close proximity with carbon in the periodic table has been hypothesized to produce diverse two-dimensional structures that differ from well-studied 2D materials. Icosahedron B 12 $$ {\mathcal{B}}_{12} $$ , the monomers of which form the crystalline boron structure, appears as a recurring pattern in the chemistry of boron compounds, elemental boron and boron-rich materials, functions as a building block in a majority of boron allotropes. The topological study of the icosahedral sheets is a necessary field to be investigated for the effective analysis and characterization of its physico-chemical attributes without undertaking time-consuming experimental research. The topological descriptors being expressed as numerical values enable scientists to compare and correlate data, which can be applied to quantitative structure-activity relationships and quantitative structure-property relationships modeling. In this study, various degree based molecular descriptors of the crystal boron icosahedral α $$ \alpha $$ sheet B α ( a , b ) $$ {\mathcal{B}}_{\alpha}\left(\mathfrak{a},\mathfrak{b}\right) $$ has been formulated from a two-dimensional lattice perspective using the 𝕄-polynomial approach. To establish the significance of these descriptors in the study of chemical attributes, an efficient linear regression modeling has also been performed, enabling the prediction of properties of several other boron sheets.

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计算硼二十面体薄片的分子描述符
硼是元素周期表中与碳相邻的元素,据推测,硼能产生不同的二维结构,这些二维结构不同于研究得很透彻的二维材料。二十面体 B 12 $$ {\mathcal{B}}_{12}二十面体 B 12 $$ {\mathcal{B}}_{12}$ ,其单体形成了结晶硼结构,在硼化合物、硼元素和富硼材料的化学中反复出现,在大多数硼同素异形体中发挥着构筑基块的作用。为了有效分析和表征二十面体薄片的物理化学属性,无需进行耗时的实验研究,二十面体薄片的拓扑研究是一个必要的研究领域。拓扑描述符用数值表示,科学家们可以对数据进行比较和关联,从而应用于定量结构-活性关系和定量结构-性质关系建模。本研究采用𝕄-polynomial 方法,从二维晶格的角度制定了晶体硼二十面体 α $$ \alpha $$ 片 B α ( a , b ) $$ {\mathcal{B}}_\{alpha}\left(\mathfrak{a},\mathfrak{b}right) $$ 的各种基于度的分子描述符。为了确定这些描述符在化学属性研究中的重要性,还进行了有效的线性回归建模,从而能够预测其他几种硼片的属性。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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