带有给定连接度的图形及其最小的索博尔指数对单碳酸酸的QSPR研究有应用
Sakander Hayat1, Muhammad Arshad2, Asad Khan3
1Mathematical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, Gadong BE1410, Brunei Darussalam.
Heliyon
|January 1, 2024
概括
本研究解决了针对具有特定连接性的图形的最小Sombor指数的开放问题. 索博尔指数被证明可以有效预测单碳酸的物理化学性质.
科学领域:
- 图形理论是指图形的理论.
- 数学化学是数学化学的一个方面.
- 化学信息学 化学信息学
背景情况:
- 索博尔指数是一种基于顶点度的新型图形不变量,在热力学中具有潜在的应用.
- 之前的研究提出了关于特定顶点或边缘连接的图形的最小Sombor指数的问题.
研究的目的:
- 解决关于特定图形类的最小索博尔指数的开放问题.
- 在这些类中,以最小化Sombor指数的图形进行表征.
- 评估Sombor指数对单碳酸的物理化学性质的预测能力.
主要方法:
- 在顶点和边缘连接的图中,对Sombor指数最小化图的表征.
- 基于价值的图形指数在定量结构与属性关系 (QSPR) 研究中的应用.
- 统计建模以评估索博尔指数的预测准确性.
主要成果:
- 解决了关于和中的图形的最小索博尔索引的开放问题.
- 这些集中的索博尔指数的最小化图表得到了完整的描述.
- 索博尔指数证明了单碳酸的物理化学特征的强大预测能力,具有高的预测系数.
结论:
- 索博尔指数是理解图形属性和预测化学化合物特性的一种有价值的描述符.
- 这项工作提供了一个完整的解决方案,以先前提出的问题,在最小的索博尔指数.
- 这些发现支持图形理论描述符在对有机化合物的QSPR研究中的有用性.
相关概念视频
01:28Structures of Carboxylic Acid Derivatives
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Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.6K
01:13Relative Reactivity of Carboxylic Acid Derivatives
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Carboxylic acid derivatives such as acid halides, anhydrides, esters, and amides undergo nucleophilic acyl substitution reactions with varying degrees of reactivity.
A key factor in assessing the reactivity of the acid derivatives is the basicity of the substituent or the leaving group. The lower the basicity of the leaving group, the higher the reactivity of the derivative. The basicity of the leaving group follows this order:
Halide ions < Acyloxy ions < Alkoxy ions < Amine ions
A key factor in assessing the reactivity of the acid derivatives is the basicity of the substituent or the leaving group. The lower the basicity of the leaving group, the higher the reactivity of the derivative. The basicity of the leaving group follows this order:
Halide ions < Acyloxy ions < Alkoxy ions < Amine ions
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01:31Physical Properties of Carboxylic Acids
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Carboxylic acids with lower molecular weight exhibit a sharp and unpleasant odor. They also have higher boiling and melting points than analogous compounds, such as aldehydes, ketones, and alcohols.
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01:19Physical Properties of Carboxylic Acid Derivatives
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Intermolecular forces dictate several physical properties such as boiling points, melting points, solubilities, and so forth. They are classified into four types: ionic forces, hydrogen bonds, dipole–dipole forces, and dispersion forces. Ionic forces are the strongest, while dispersion forces are the weakest.
Among the carboxylic acid derivatives, the boiling points of acid chlorides and esters are very similar and are the lowest in the series. Acid anhydrides have slightly higher boiling...
Among the carboxylic acid derivatives, the boiling points of acid chlorides and esters are very similar and are the lowest in the series. Acid anhydrides have slightly higher boiling...
2.6K
01:15Carboxylic Acid Derivatives: Overview
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Carboxylic acid derivatives are formed by replacing the hydroxyl group of carboxylic acids with a different functional group. The most common carboxylic acid derivatives are:
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01:21Acidity of Carboxylic Acids
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Carboxylic acids are the strongest organic acids. However, their acidic strength is much less than mineral acids like HCl. Carboxylic acids ionize in water and readily lose the hydroxyl proton to form a resonance-stabilized carboxylate ion.
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