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Related Concept Videos

Basicity of Aliphatic Amines01:21

Basicity of Aliphatic Amines

Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
Ion Exchange01:17

Ion Exchange

Ion exchange chromatography separates charged molecules from a solution by reversibly exchanging them with mobile, or 'active', ions associated with the oppositely charged stationary phase. This method can be used to separate ions, soften and deionize water, and purify solutions. The polymers comprising the ion-exchange column are high-molecular-weight and chemically stable polymers, crosslinked to be porous and essentially insoluble. They are also functionalized with either acidic or basic...
Ionic Association01:28

Ionic Association

The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.
Structure of Amines01:19

Structure of Amines

The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are illustrated in Figure...
Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Ions as Acids and Bases02:54

Ions as Acids and Bases

Salts with Acidic Ions
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Charge ordering and intermediate range order in ammonium ionic liquids.

Leonardo J A Siqueira1, Mauro C C Ribeiro

  • 1Laboratório de Materiais Híbridos, Instituto de Ciências Ambientais, Químicas e Farmacêuticas, Universidade Federal de São Paulo, CEP 04024-002 São Paulo, SP, Brazil. ljasiqueira@unifesp.br

The Journal of Chemical Physics
|December 2, 2011
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal how alkyl chain length and ether functionalization affect charge ordering in ionic liquids. Ether-functionalized ionic liquids show reduced charge ordering compared to tetraalkylammonium systems.

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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) exhibit unique properties influenced by cation structure.
  • Charge ordering and structural heterogeneity are key characteristics of ILs.
  • Understanding these properties is crucial for designing ILs with specific functions.

Purpose of the Study:

  • To investigate the impact of alkyl chain length and ether functionalization on charge ordering in bis(trifluoromethylsulfonyl)imide ([NTf(2)]) based ionic liquids.
  • To analyze the structural heterogeneity and intermediate range order (IRO) in these systems.
  • To elucidate the role of cation coordination in modifying charge correlations.

Main Methods:

  • Molecular dynamics simulations were employed to model ionic liquids.
  • Analysis of charge-charge structure factor, S(qq)(k), to quantify charge ordering.
  • Examination of the total structure factor, S(k), to identify the first sharp diffraction peak (FSDP) and IRO.

Main Results:

  • Charge ordering intensity decreased in ether-functionalized ionic liquids compared to tetraalkylammonium systems.
  • The first sharp diffraction peak (FSDP) and intermediate range order (IRO) were observed in ILs with long alkyl chains.
  • IRO was characterized by structural heterogeneity, with ether derivatives showing more polar domains.
  • Charge correlation was modified in ether derivatives due to cation coordination by oxygen atoms.

Conclusions:

  • Alkyl chain length and ether functionalization significantly influence charge ordering and structural heterogeneity in ILs.
  • Ether functionalization leads to reduced charge ordering and altered domain polarity.
  • Cation coordination plays a role in modifying charge correlations in ether-functionalized ILs.