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Physical Properties of Alcohols and Phenols

Physical Properties of Alcohols and Phenols

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 similar...

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This lesson delves into the concept of protection and deprotection of a functional group fundamental to synthetic organic chemistry. These phenomena are explained in the context of aliphatic and aromatic alcohols.
Protection
It defines a protecting group as the masking agent to make the more reactive species inert to a given set of conditions. This concept is depicted via the illustration of liquid flow through different outlets in an assembly of pipes. The analogy helps to understand the role...

Structure and Nomenclature of Alcohols and Phenols

Structure and Nomenclature of Alcohols and Phenols

Overview
Alcohols are one of the most important functional groups in organic chemistry. The name of alcohol comes from the hydrocarbon from which it is derived. Alcohols are organic molecules containing the functional hydroxyl or –OH group directly bonded to carbon. Phenols have an OH group directly attached to a benzene ring. While alcohols are colorless, phenol is a white crystalline compound with a characteristic "hospital smell" odor.
As with other organic compounds, alcohols and phenols...

Conversion of Alcohols to Alkyl Halides

Conversion of Alcohols to Alkyl Halides

This lesson delves into the conversion of alcohols to corresponding alkyl halides and the mechanism of action for different reagents. Typically, the hydroxyl group is first protonated to convert it to a stable leaving group. Consequently, based on the starting alcohol, the mechanism undergoes either of the nucleophilic substitution routes, SN1 or SN2. Tertiary alkyl halides are made using the two-step SN1 mechanism that occurs via a carbocation intermediate, which is stabilized by...

Intermolecular Forces

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

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Published on: September 1, 2023

Transferable force field for alcohols and polyalcohols.

Nicolas Ferrando¹, Véronique Lachet, Jean-Marie Teuler

¹Departement Thermodynamique et Modelisation Moleculaire, IFP, 1-4, Avenue de Bois Preau, 92 852 Rueil-Malmaison Cedex, France. nicolas.ferrando@ifp.fr

The Journal of Physical Chemistry. B

|April 7, 2009

Summary

A new force field accurately models alcohol and polyalcohol molecules, improving predictions for thermodynamic properties and liquid structure. This advancement enhances simulations of alcohol mixtures, including their azeotropic behavior.

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Area of Science:

Chemical Physics
Computational Chemistry
Molecular Modeling

Background:

Existing force fields often require empirical parameters for accurate alcohol simulations.
Modeling hydroxyl (OH) groups in alcohols and polyalcohols presents unique challenges in molecular simulations.

Purpose of the Study:

To develop a transferable and accurate anisotropic united-atom force field for alcohol and polyalcohol molecules.
To improve the calculation of intramolecular electrostatic interactions in complex molecules without empirical scaling.

Main Methods:

Developed a new anisotropic united-atom force field based on AUA4, introducing a specific OH united atom.
Revisited intramolecular electrostatic energy calculations for polyalcohols using local dipoles.
Employed Monte Carlo simulations in the Gibbs ensemble for thermodynamic and structural property analysis.

Main Results:

The new force field accurately predicts thermodynamic properties along the liquid/vapor saturation curve and critical point coordinates for various alcohols.
Simulations show good agreement with experimental data for liquid structure at room temperature.
The force field successfully reproduces the azeotropic behavior of methanol + n-butane mixtures.

Conclusions:

The developed force field offers improved accuracy and transferability for simulating diverse alcohol and polyalcohol systems.
The novel approach to intramolecular electrostatics eliminates the need for empirical scaling parameters.
This work provides a robust computational tool for studying alcohol thermodynamics, phase behavior, and mixture properties.