衍生物的物理化学性质的预测能力,使用基于末端顶点的Ve度
Muhammad Naeem1, Abdul Rauf2, Muhammad Waleed Mumtaz3
1Department of Mathematics, School of Natural Sciences, National University of Sciences and Technology (NUST), Islamabad, Pakistan.
Journal of biomolecular structure & dynamics
|October 28, 2023
概括
本研究引入了一种新的定量结构-活性关系 (QSPR) 模型,用于使用基于边缘的 entropies 预测衍生物的物理化学性质. 该模型准确地预测了临界温度和摩尔折射率等属性,突出了拓索引在化学中的实用性.
科学领域:
- 化学信息学 化学信息学
- 计算化学计算化学
- 物理化学 物理化学
背景情况:
- 拓指数对于将化学结构与反应性和特性相关联至关重要.
- 量化结构-活性关系 (QSPR) 模型化学行为使用拓描述符.
- 衍生物表现出不同的物理化学特性,受其结构的影响.
研究的目的:
- 提出一个QSPR模型,将衍生物的边缘与其物理化学性质联系起来.
- 开发和使用基于Maple的算法来计算这些.
- 评估各种物理化学性质的拓指数的预测能力.
主要方法:
- 为计算开发基于Maple的算法.
- 应用量化结构-活动关系 (QSPR) 进行相关性分析.
- 使用SPSS进行统计分析,以评估拟议模型的意义.
主要成果:
- 在以边缘为基础的 entropies和物理化学性质的末端顶点的 ve 度之间建立了显著的 QSPR.
- 诸如临界压力,亨利定律常数,临界温度,吉布的能量,logP,临界体积和摩尔折射率等属性得到了准确的预测.
- 兰迪奇,巴拉班和重新定义的第三个扎格勒布都显示出最强的相关性.
结论:
- 拟议的QSPR模型有效预测衍生物的物理化学性质.
- 基于边缘的值在定量结构-活动关系中作为有价值的描述符.
- 拓指数,特别是兰迪奇,巴拉班和重新定义的第三个扎格勒布,提供了与化学性质的强有力的相关性.
相关概念视频
01:07Structure of Benzene: Kekulé Model
9.1K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
9.1K
01:34NMR Spectroscopy of Benzene Derivatives
8.3K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
8.3K
01:18Structure of Benzene: Molecular Orbital Model
9.1K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
9.1K
01:18Frost Circles for Different Conjugated Systems
2.7K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
2.7K
02:27Predicting Molecular Geometry
34.4K
VSEPR Theory for Determination of Electron Pair Geometries
34.4K
01:20Criteria for Aromaticity and the Hückel 4n + 2 Rule
10.6K
Like benzene, cyclobutadiene and cyclooctatetraene are cyclic compounds with alternate single and double bonds. However, their chemical behavior differs from benzene, as they are unstable and not aromatic. So, what are the structural characteristics of unsaturated compounds categorized as aromatic?
For the first time, Eric Hückel, a German chemical physicist, derived a set of structural features for a compound to be classified as aromatic. This is now known as...
For the first time, Eric Hückel, a German chemical physicist, derived a set of structural features for a compound to be classified as aromatic. This is now known as...
10.6K