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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

11.4K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
11.4K
Hydrogen Bonds00:26

Hydrogen Bonds

128.1K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
128.1K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

23.2K
Molecular Orbital Energy Diagrams
23.2K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.2K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.2K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.2K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.2K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

60.6K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains.

Aleš Cahlík1,2,3, Jack Hellerstedt1, Jesús I Mendieta-Moreno1

  • 1Institute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech Republic.

ACS Nano
|May 25, 2021
PubMed
Summary

Nuclear quantum effects like proton tunneling significantly impact hydrogen-bonded molecular chains. This study reveals how proton transfer enhances chain stability and creates unique electronic properties in quinonediimine networks.

Keywords:
hydrogen bondsin-gap electronic statesnuclear quantum effectspath integral molecular dynamicsproton tunnelingscanning probe microscopyπ-electron delocalization

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Area of Science:

  • Materials Science
  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Nuclear quantum effects (NQE), including zero-point motion and tunneling, profoundly influence hydrogen-bonded systems.
  • The direct impact of NQE on hydrogen bond strength, structural, and electronic properties remains underexplored.
  • Understanding these effects is crucial for harnessing novel properties in molecular materials.

Purpose of the Study:

  • To investigate the role of nuclear quantum effects in hydrogen-bonded one-dimensional quinonediimine molecular networks.
  • To explore how proton transfer influences electronic configurations and material properties.
  • To establish a link between quantum phenomena and macroscopic material characteristics.

Main Methods:

  • Theoretical study of hydrogen-bonded one-dimensional quinonediimine molecular networks.
  • Analysis of proton transfer mechanisms and their effect on electronic structure.
  • Investigation of π-electron delocalization, cohesive energy, and mechanical stability.

Main Results:

  • Concerted proton transfer leads to π-electron delocalization along the molecular chain.
  • Enhanced cohesive energy and increased mechanical stability of the molecular chain were observed.
  • Distinctive electronic in-gap states localized at the chain ends were identified.

Conclusions:

  • Identified a class of isomeric hydrogen-bonded molecular systems where NQE are dominant.
  • Demonstrated that NQE significantly influence chemical and physical properties.
  • Paved the way for controlling mechanical and electronic properties of low-dimensional materials via proton tunneling.