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Related Concept Videos

Physical Properties of Alcohols and Phenols02:32

Physical Properties of Alcohols and Phenols

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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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Conversion of Alcohols to Alkyl Halides02:48

Conversion of Alcohols to Alkyl Halides

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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...
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Preparation of Alcohols via Addition Reactions02:15

Preparation of Alcohols via Addition Reactions

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Overview
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...
6.9K
Preparation of Alcohols via Substitution Reactions01:38

Preparation of Alcohols via Substitution Reactions

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Overview
Alcohols can be synthesized from alkyl halides via nucleophilic substitution reactions. The highly polar carbon-halogen bond in the substrate makes halide a good leaving group.  The hydroxide ion or water can act as a nucleophile to take the place of halide and form an alcohol. The substitution reactions occur via two different reaction pathways, SN1 or SN2,  depending on the nature of carbon attached to the halide.
Primary alcohols are synthesized from primary alkyl halides, and the...
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Alcohols from Carbonyl Compounds: Reduction02:23

Alcohols from Carbonyl Compounds: Reduction

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Reduction is a simple strategy to convert a carbonyl group to a hydroxyl group. The three major pathways to reduce carbonyls to alcohols are catalytic hydrogenation, hydride reduction, and borane reduction.
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...
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Ethers from Alcohols: Alcohol Dehydration and Williamson Ether Synthesis02:29

Ethers 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.
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Related Experiment Video

Updated: Nov 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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Development of coarse-grained force field for alcohols: an efficient meta-multilinear interpolation parameterization

Mingwei Wan1, Junjie Song, Ying Yang

  • 1Institution of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.

Physical Chemistry Chemical Physics : PCCP
|January 19, 2021
PubMed
Summary

We developed a new Meta-Multilinear Interpolation Parameterization (Meta-MIP) algorithm to improve coarse-grained force field optimization for alcohols. This method enhances efficiency and accuracy for polar molecules in molecular dynamics simulations.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Coarse-grained (CG) molecular dynamics are essential for mesoscopic simulations.
  • Current CG force fields (FFs) suffer from inefficient parameterization and low accuracy, particularly for polar molecules like alcohols.

Purpose of the Study:

  • To develop an efficient and accurate parameterization algorithm for CG FFs of alcohols.
  • To improve the predictive power of CG models for alcohol properties.

Main Methods:

  • Developed the Meta-Multilinear Interpolation Parameterization (Meta-MIP) algorithm.
  • Mapped alcohol molecules to heterologous CG models (OH bead + hydrocarbon beads).
  • Utilized soft Morse functions for non-bonded potentials without tail-corrections.

Main Results:

  • The Meta-MIP algorithm significantly improved parameterization efficiency.
  • Predicted properties (density, heat of vaporization, surface tension, solvation free energy) for alcohols showed <7% deviation from experimental values.
  • The method demonstrated good continuity at truncation distances.

Conclusions:

  • The Meta-MIP algorithm offers a robust and efficient approach for optimizing CG FFs for alcohols.
  • This method has broad applicability for developing FFs for diverse molecules and functional groups in CG simulations.