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Related Concept Videos

Solvents01:12

Solvents

67.7K
A solvent is a substance, most often a liquid, that can dissolve other substances. Here, the substance being dissolved is called a solute. When a solvent and a solute combine, they form a solution - a homogenous mixture of both the solvent and the solute. Water is a universal biological solvent. Its polar structure allows it to dissolve many other polar compounds. The ability of water to dissolve is governed by a balance between water molecules binding to each other and binding to the solute.
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Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

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The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
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Entropy and Solvation02:05

Entropy and Solvation

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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Intermolecular Forces03:13

Intermolecular Forces

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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...
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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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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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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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Molecular dynamics investigation of non-ionic deep eutectic solvents.

Deepak Kumar Panda1, B L Bhargava1

  • 1School of Chemical Sciences, National Institute of Science Education & Research-Bhubaneswar, An OCC of Homi Bhabha National Institute, P.O.Jatni, Khurda, Odisha, 752050, India.

Journal of Molecular Graphics & Modelling
|February 24, 2022
PubMed
Summary

Deep eutectic solvents (DESs) with phenolic hydrogen bond donors (HBDs) and menthol as hydrogen bond acceptors (HBAs) exhibit strong interactions. Temperature affects hydrogen bonding, and HBAs concentrate at liquid-vapor interfaces.

Keywords:
MentholMolecular dynamicsNaphtholNon-ionic DESsThymol

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Deep eutectic solvents (DESs) are tunable solvent systems with applications in various chemical processes.
  • Understanding intermolecular interactions within DESs is crucial for optimizing their performance.
  • Molecular dynamics simulations offer a powerful tool to probe solvent structure and dynamics at the atomic level.

Purpose of the Study:

  • To investigate the molecular interactions and structural properties of DESs formed by phenolic compounds and menthol.
  • To analyze the influence of temperature on hydrogen bonding and dynamics within these DESs.
  • To characterize the interfacial behavior of DESs using all-atom molecular dynamics.

Main Methods:

  • All-atom molecular dynamics (MD) simulations were performed for DESs comprising thymol or naphthol (HBD) and menthol (HBA).
  • Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were calculated to analyze interactions.
  • Hydrogen bond analysis and self-diffusivity calculations were conducted.
  • Liquid-vapor interface properties were examined.

Main Results:

  • Specific interactions between HBDs (thymol/naphthol) and HBA (menthol) were confirmed by RDFs and SDFs.
  • The strongest hydrogen bonds were observed between phenolic systems (HBD) and menthol (HBA).
  • Hydrogen bond numbers decreased with increasing temperature.
  • Non-ionic DESs showed higher self-diffusivity than ionic DESs.
  • Liquid-vapor interfaces were consistently enriched with HBAs.

Conclusions:

  • Phenolic compounds and menthol form stable DESs with significant hydrogen bonding, particularly between phenolic HBDs and menthol HBA.
  • Temperature plays a key role in modulating hydrogen bond networks and dynamics.
  • The preferential accumulation of HBAs at the liquid-vapor interface suggests potential applications in interfacial phenomena.
  • These findings provide valuable insights into the molecular-level behavior of DESs for tailored applications.