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Related Concept Videos

Physical Properties of Ethers02:17

Physical Properties of Ethers

9.1K
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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Structure and Nomenclature of Ethers02:28

Structure and Nomenclature of Ethers

15.8K
Structure and Bonding
Ethers are organic compounds with an ether functional group which is characterized by an oxygen atom connected to two — identical or different — alkyl, aryl, or vinyl groups. The C–O–C linkage in dimethyl ether — the simplest ether — has an approximately tetrahedral bond angle of 110.3 degrees. The oxygen atom is sp3- hybridized, with the C–O distance being about 140 pm.
Classification of Ethers
Based on their attached substituent...
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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
912
Structure and Nomenclature of Epoxides02:38

Structure and Nomenclature of Epoxides

8.3K
Cyclic ethers are heterocyclic compounds with an oxygen atom in the ring along with carbon atoms. They are named depending on the number of carbon atoms present in their ring system. Cyclic ethers with a three-membered ring system are called “oxirane”, four-membered ring systems as “oxetane”, five-membered ring systems as “oxolane”, and six-membered ring systems as “oxane”. The cyclic structure of these rings imposes angle strain, and this strain...
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Crown Ethers02:36

Crown Ethers

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Crown ethers are cyclic polyethers that contain multiple oxygen atoms, usually arranged in a regular pattern. The first crown ether was synthesized by Charles Pederson while working at DuPont in 1967. For this work, Pedersen was co-awarded the 1987 Nobel Prize in Chemistry. Crown ethers are named using the formula x-crown-y, where x is the total number of atoms in the ring and y is the number of ether oxygen atoms. The term 'crown' refers to the crown-like shape that these ether molecules...
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Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers.

Igor Vorobyov1, Victor M Anisimov1, Shannon Greene1

  • 1Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, and Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892.

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|December 3, 2015
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Summary

New force field parameters for ethers were developed, improving simulations of molecules in condensed phases. These parameters are consistent with CHARMM additive and Drude polarizable models, enhancing molecular modeling accuracy.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Physical Chemistry

Background:

  • Accurate molecular simulations require reliable force fields.
  • Existing force fields may not fully capture the behavior of ethers.
  • Ethers are important in biological and chemical systems.

Purpose of the Study:

  • To develop empirical force field parameters for linear and cyclic ethers.
  • To ensure consistency with CHARMM additive and Drude polarizable models.
  • To enable accurate condensed-phase simulations of ethers.

Main Methods:

  • Optimization of aliphatic parameters using alkanes.
  • Development of nonbond parameters for oxygen atoms.
  • Validation against gas- and condensed-phase properties.
  • Inclusion of anisotropic electrostatics for polarizable models.

Main Results:

  • Satisfactory agreement with target data for cyclohexane.
  • Additional optimization required for cyclopentane due to ring strain.
  • Transferable parameters developed for ether classes.
  • Good agreement with pure solvent and aqueous solvation properties.

Conclusions:

  • The developed force field parameters accurately represent ethers in condensed phases.
  • Parameters are transferable to various ether molecules and test systems.
  • This work provides a foundation for future force field development in biomolecular simulations.