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Solvating Effects02:12

Solvating Effects

8.0K
An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
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Physical Properties of Ethers02:17

Physical 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...
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Solvents01:12

Solvents

68.1K
A solvent is a substance, most often a liquid, that can dissolve other substances. Here, the substance being dissolved is called a solute. When a solvent and a solute combine, they form a solution - a homogenous mixture of both the solvent and the solute. Water is a universal biological solvent. Its polar structure allows it to dissolve many other polar compounds. The ability of water to dissolve is governed by a balance between water molecules binding to each other and binding to the solute.
A...
68.1K
Physical Properties of Alcohols and Phenols02:32

Physical Properties of Alcohols and Phenols

15.4K
Alcohols are organic compounds in which a hydroxy group is attached to a saturated carbon. Phenols are a class of alcohols containing a hydroxy group attached to an aromatic ring. The physical properties of the alcohols and phenols are influenced by hydrogen bonding due to the oxygen–hydrogen dipole in the hydroxy functional group and dispersion forces between alkyl or aryl regions of alcohol and phenol molecules.
Alcohols possess a higher boiling point than aliphatic hydrocarbons of...
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Ethers from Alcohols: Alcohol Dehydration and Williamson Ether Synthesis02:29

Ethers from Alcohols: Alcohol Dehydration and Williamson Ether Synthesis

11.3K
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.
11.3K
¹H NMR of Labile Protons: Temporal Resolution01:10

¹H NMR of Labile Protons: Temporal Resolution

1.3K
Protons bonded to heteroatoms such as nitrogen and oxygen exhibit a range of chemical shift values. This is due to the varying degree of hydrogen bonding between the proton and the heteroatom in other molecules. The extent of hydrogen bonding affects the electron density around the proton, thereby giving different chemical shift values for the protons in the proton NMR spectrum.
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
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Updated: Oct 24, 2025

Preparation of Binary and Ternary Deep Eutectic Systems
06:15

Preparation of Binary and Ternary Deep Eutectic Systems

Published on: October 31, 2019

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Molecular dynamic study of alcohol-based deep eutectic solvents.

Elisabete S C Ferreira1, Iuliia V Voroshylova1, Nádia M Figueiredo1

  • 1LAQV@REQUIMTE, Faculdade de Ciências, Universidade do Porto, Departamento de Química e Bioquímica, Rua do Campo Alegre, 4169-007 Porto, Portugal.

The Journal of Chemical Physics
|August 15, 2021
PubMed
Summary

Deep eutectic solvents (DESs) properties depend on composition. Molecular dynamics simulations accurately predict DES properties, revealing glyceline

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Area of Science:

  • Physical Chemistry
  • Materials Science

Background:

  • Deep eutectic solvents (DESs) are tunable materials with physicochemical properties dictated by their components' molar ratio and chemical composition.
  • Alcohol-based DESs exhibit low viscosities, enhancing their industrial appeal.
  • Understanding and predicting the behavior of polyalcohol-based mixtures requires modeling composition-property relationships.

Purpose of the Study:

  • To conduct a physicochemical property-structure comparison of four choline chloride polyalcohol-based DESs: ethaline, propeline, propaneline, and glyceline.
  • To validate molecular dynamics (MD) simulations against experimental data for these DESs.
  • To analyze structural properties influencing the behavior of these DESs.

Main Methods:

  • Molecular dynamics (MD) simulations were performed for ethaline, propeline, propaneline, and glyceline over a temperature range of 298.15 K to 348.15 K.
  • Simulated physicochemical properties were compared with available experimental data.
  • Structural properties, including radial distribution functions, coordination numbers, and hydrogen bonding, were analyzed.

Main Results:

  • MD simulations showed good agreement with experimental data for the studied DESs.
  • Analysis revealed detailed structural properties such as radial and spatial distribution functions and coordination numbers.
  • Higher prevalence of hydrogen bond donor (HBD):HBD and HBD:anion hydrogen bonds in glyceline correlates with its higher density and viscosity, and lower self-diffusion.

Conclusions:

  • Molecular dynamics simulations are a reliable tool for predicting the properties of polyalcohol-based DESs.
  • The specific hydrogen bonding network significantly influences the macroscopic properties of DESs like density, viscosity, and diffusion.
  • Glyceline's distinct structural features, particularly its hydrogen bonding patterns, explain its observed physical properties.