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Related Concept Videos

Structure of Amines01:19

Structure of Amines

3.4K
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...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

20.0K
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...
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Phase Diagrams of Ternary Systems01:28

Phase Diagrams of Ternary Systems

49
Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
49
Micelles01:30

Micelles

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Micelle formation is an intricate process that hinges on the properties of amphiphilic or amphipathic molecules and the conditions of the system in which they are found. Amphiphilic molecules, which have both hydrophilic (water-attracting) and hydrophobic (water-repelling) parts, play a critical role in this process.In aqueous environments, these molecules arrange themselves such that their hydrophilic heads are turned towards the water phase, while their hydrophobic tails are oriented away...
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Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Nomenclature of Secondary and Tertiary Amines01:12

Nomenclature of Secondary and Tertiary Amines

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The secondary and tertiary amines are derivatives of ammonia, where two and three of its hydrogens are replaced by alkyl groups, respectively. Secondary and tertiary amines can be symmetrical with identical alkyl groups attached to the nitrogen atom or unsymmetrical when more than one type of alkyl group is present. The standard nomenclature of secondary and tertiary amines is similar to the names given to the primary amines. They are generally named alkylamines. As depicted in Figure 1, for...
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure.

Thamires A Lima1, Vitor H Paschoal1, Luiz F O Faria1

  • 1Laboratório de Espectroscopia Molecular, Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, CP 26077, CEP 05513-970 São Paulo, SP, Brazil.

The Journal of Chemical Physics
|June 17, 2016
PubMed
Summary
This summary is machine-generated.

X-ray scattering and molecular dynamics simulations reveal distinct structural differences in ionic liquids like n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide ([N1114][NTf2]) and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide ([N1444][NTf2]). These findings clarify liquid structure controversies in tetraalkylammonium-based ionic liquids.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) are salts that are liquid at room temperature, with applications in various fields.
  • Tetraalkylammonium-based ILs exhibit complex liquid structures influenced by cation and anion interactions.
  • Understanding the nanoscale structure of ILs is crucial for predicting and optimizing their properties.

Purpose of the Study:

  • To investigate the structural differences between n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide ([N1114][NTf2]) and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide ([N1444][NTf2]) ionic liquids.
  • To elucidate the impact of cation asymmetry on the liquid structure of ILs.
  • To resolve existing controversies regarding the liquid structure of tetraalkylammonium-based ILs.

Main Methods:

  • X-ray scattering experiments were conducted at room temperature.
  • Molecular dynamics (MD) simulations were performed using established force fields with novel partial charges.
  • Analysis of static structure factors (S(k)) and partial structure factors was carried out.

Main Results:

  • Diffraction data showed shifts in charge ordering and short-range correlation peaks between [N1114][NTf2] and [N1444][NTf2].
  • MD simulations confirmed opposite shifts in charge and adjacency peaks, consistent with experimental observations.
  • Simulations revealed that anions can approach both cations closely due to their positioning between cation alkyl chains.
  • Partial structure factors highlighted differences in polar and non-polar components for the asymmetric [N1114][NTf2] cation, unlike the symmetric [N1444][NTf2].

Conclusions:

  • The study provides detailed insights into the liquid structure of [N1114][NTf2] and [N1444][NTf2] ionic liquids.
  • Cation molecular asymmetry significantly influences the partial structure factors and overall liquid organization.
  • The findings contribute to a better understanding of structure-property relationships in tetraalkylammonium-based ionic liquids.