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Related Concept Videos

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

3.0K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
3.0K
¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

¹H NMR of Labile Protons: Deuterium (²H) Substitution

1.2K
This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
1.2K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.3K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.3K
¹H NMR of Labile Protons: Temporal Resolution01:10

¹H NMR of Labile Protons: Temporal Resolution

1.5K
Protons bonded to heteroatoms such as nitrogen and oxygen exhibit a range of chemical shift values. This is due to the varying degree of hydrogen bonding between the proton and the heteroatom in other molecules. The extent of hydrogen bonding affects the electron density around the proton, thereby giving different chemical shift values for the protons in the proton NMR spectrum.
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
1.5K
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.4K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.4K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.7K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.7K

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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

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How Can Protons Migrate in Extremely Compressed Liquid Water?

Sho Imoto1, Dominik Marx1

  • 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

Physical Review Letters
|September 10, 2020
PubMed
Summary
This summary is machine-generated.

High pressure significantly impacts proton hole migration in water by altering activated states, not energy barriers. Excess proton mobility remains largely unaffected, revealing key insights into water

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Area of Science:

  • Physical Chemistry
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Liquid water's local structure is crucial for charge defect migration via topological defects in its hydrogen-bonded network.
  • High pressures (multi-kbar) are known to significantly perturb water's structure.
  • Understanding charge transport mechanisms in compressed water is vital for various scientific and industrial applications.

Purpose of the Study:

  • To investigate the effect of multi-kbar compression on the migration dynamics of excess protons and proton holes in liquid water.
  • To elucidate the underlying mechanisms responsible for pressure-induced changes in charge carrier mobility.
  • To analyze the role of activated states and interstitial water in charge migration under extreme compression.

Main Methods:

  • Utilized ab initio simulations to model liquid water under high-pressure conditions (up to 10 kbar).
  • Performed non-Markovian analyses to study charge transfer and migration dynamics.
  • Investigated modifications in the population of activated states and their dependence on interstitial water.

Main Results:

  • Proton hole migration is significantly reduced at 10 kbar, while excess proton migration is largely unaffected.
  • The observed changes in mobility are not attributed to alterations in free energy barriers for charge transfer or migration.
  • Pressure-induced modifications in the population of activated states, influenced by interstitial water, govern charge migration under compression.

Conclusions:

  • Extreme compression affects proton hole and excess proton migration differently in liquid water.
  • The migration of charge defects under pressure is primarily dictated by changes in the availability of activated states rather than energy barriers.
  • Interstitial water plays a critical role in mediating charge migration dynamics at high pressures.