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Hydrogen Bonds

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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...

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The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...

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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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New Perspective on Hydrogen Bonding.

¹School of EECS, Oregon State University, Corvallis, Oregon 97331-5501, United States.

|November 16, 2023

Summary

This summary is machine-generated.

A new quantum mechanical model explains hydrogen bonding through electron tunneling. Strong bonds occur with short, symmetric distances, facilitating electron transfer and enabling the hydrogen atom to bridge two other atoms.

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Area of Science:

Physical Chemistry
Quantum Mechanics
Chemical Bonding

Background:

Hydrogen bonds are crucial in chemistry and biology.
Existing models do not fully capture the quantum mechanical aspects of hydrogen bonding.
Understanding the dynamics of electron transfer is key to characterizing bond strength.

Purpose of the Study:

To propose a novel model for hydrogen bonding based on quantum mechanical electron tunneling.
To elucidate the role of electron tunneling in the formation and strength of hydrogen bonds.
To differentiate between forward and reverse electron tunneling mechanisms.

Main Methods:

Theoretical modeling of hydrogen bonding using quantum mechanics.
Analysis of electron tunneling probabilities based on interatomic distances.
Distinguishing between Fowler-Nordheim and direct tunneling based on energy barrier asymmetry.

Main Results:

A strong hydrogen bond (X-H-A) is characterized by short, symmetric interatomic distances, promoting intense electron tunneling.
Hydrogen bond strength weakens with increasing H···A distance due to degraded tunneling intensity.
Two tunneling modes, forward and reverse, are identified, with reverse tunneling being central to bond dynamics and stability.

Conclusions:

The proposed model highlights quantum mechanical electron tunneling as the fundamental mechanism underlying hydrogen bonding.
Reverse tunneling, particularly Fowler-Nordheim tunneling at short distances, is essential for maintaining the bridge bond.
Bond persistence in a charged state (X-H+···A-) occurs at large distances, where the bridge function is lost.