对二元混合物乙醇胺和2-氨基-2-甲基-1-醇的实验和计算研究
Mastaneh Chaboksavar1, Azim Soltanabadi1
1Department of Physical Chemistry, Faculty of Chemistry, Razi University, Kermanshah, 6714414971, Iran.
Journal of molecular graphics & modelling
|June 23, 2024
概括
这项研究研究了乙醇胺 (ET) 和2-氨基-2-甲基-1-醇 (AMP) 混合物的密度和相互作用. 研究结果显示,ET更喜欢分子内部的键,而AMP更喜欢分子间的键,影响混合物特性.
科学领域:
- 物理化学 物理化学
- 化学工程是化学工程的重要组成部分.
- 材料科学 材料科学 材料科学
背景情况:
- 乙醇胺 (ET) 和2-氨基-2-甲基-1-醇 (AMP) 在工业应用中至关重要.
- 了解它们的热物理特性和分子间相互作用对于过程优化至关重要.
研究的目的:
- 通过实验和计算来研究ET和AMP混合物的密度和衍生性质.
- 用计算方法探索纯和混合状态中的结构和相互作用动态.
主要方法:
- 在不同的温度 (293.15333.15 K) 和1 atm. 的密度的实验测量.
- 计算建模包括气相的密度函数理论 (DFT) 和液相的分子动力学 (MD).
- 使用雷德利希-基斯特方程,射线分布函数 (RDF),组合分布函数 (CDF) 和空间分布函数 (SDF) 的分析.
主要成果:
- 密度数据被用来计算多余的摩尔体积,热膨胀系数和同热压力系数.
- DFT确定了稳定的气相结构,而MD模拟显示了液相结构性质.
- 对RDF的分析表明,乙醇胺 (ET) 有利于分子内键,而2-氨基-2-甲基-1-醇 (AMP) 则有利于分子间键.
结论:
- 该研究提供了全面的热物理数据和对ET-AMP混合物的结构见解.
- 不同的ET和AMP的结倾向显著影响混合物的行为.
- 结果对于设计和优化涉及这些化合物的化学过程具有价值.
相关概念视频
02:29Ethers from Alcohols: Alcohol Dehydration and Williamson Ether Synthesis
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Overview
Ethers can be prepared from organic compounds by various methods. Some of them are discussed below,
Preparation of Ethers by Alcohol Dehydration
In this method, in the presence of protic acids, alcohol dehydrates to produce alkenes and ethers under different conditions. For example, in the presence of sulphuric acid, dehydration of ethanol at 413 K yields ethoxyethane, whereas it yields ethene at 443 K.
Ethers can be prepared from organic compounds by various methods. Some of them are discussed below,
Preparation of Ethers by Alcohol Dehydration
In this method, in the presence of protic acids, alcohol dehydrates to produce alkenes and ethers under different conditions. For example, in the presence of sulphuric acid, dehydration of ethanol at 413 K yields ethoxyethane, whereas it yields ethene at 443 K.
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02:17Physical Properties of Ethers
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Overview
An ether molecule has a net dipole moment due to the polarity of C–O bonds. Subsequently, boiling points of ethers are lower than those of alcohols of comparable molecular weight and slightly higher than those of hydrocarbons of comparable molecular weight (Table 1).
Ethers can act as hydrogen bond acceptors, making them more water-soluble than hydrocarbons, but since ethers cannot act as hydrogen bond donors, they are much less soluble in water than alcohols. Ethers are considered...
An ether molecule has a net dipole moment due to the polarity of C–O bonds. Subsequently, boiling points of ethers are lower than those of alcohols of comparable molecular weight and slightly higher than those of hydrocarbons of comparable molecular weight (Table 1).
Ethers can act as hydrogen bond acceptors, making them more water-soluble than hydrocarbons, but since ethers cannot act as hydrogen bond donors, they are much less soluble in water than alcohols. Ethers are considered...
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Ethers can also be prepared from alkenes through acid-catalyzed addition of alcohols and alkoxymercuration–demercuration.
Preparation of Ethers by Acid-Catalyzed Addition of Alcohol to Alkenes
The acid-catalyzed addition of alcohol to an alkene involves treating the alkene with an excess of alcohol in the presence of an acid catalyst to form an ether under suitable conditions. The hydrogen will add to the less substituted carbon so that the nucleophile can attack the more...
Ethers can also be prepared from alkenes through acid-catalyzed addition of alcohols and alkoxymercuration–demercuration.
Preparation of Ethers by Acid-Catalyzed Addition of Alcohol to Alkenes
The acid-catalyzed addition of alcohol to an alkene involves treating the alkene with an excess of alcohol in the presence of an acid catalyst to form an ether under suitable conditions. The hydrogen will add to the less substituted carbon so that the nucleophile can attack the more...
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Enamine formation involves the addition of carbonyl compounds to a secondary amine through a series of reactions. The mechanism begins with the generation of carbinolamine, a nucleophilic attack followed by several proton transfer reactions. The hydroxyl group of the carbinolamine is converted into water to make a better leaving group that can push the reaction forward by eliminating a water molecule. In enamine formation, the last step involves the abstraction of a proton from the α carbon to...
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02:34Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
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The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
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The acid-catalyzed addition of water to the double bond of alkenes is a large-scale industrial method used to synthesize low-molecular-weight alcohols. An acidic atmosphere is required to allow the hydrogen in the water molecule to act as an electrophile and attack the double bond in an alkene. The addition of a proton to the double bond creates a carbocation intermediate. The proton preferentially bonds to the less substituted end of the double bond to create a more stable carbocation...
The acid-catalyzed addition of water to the double bond of alkenes is a large-scale industrial method used to synthesize low-molecular-weight alcohols. An acidic atmosphere is required to allow the hydrogen in the water molecule to act as an electrophile and attack the double bond in an alkene. The addition of a proton to the double bond creates a carbocation intermediate. The proton preferentially bonds to the less substituted end of the double bond to create a more stable carbocation...
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