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Related Concept Videos

Hydrogen Bonds00:26

Hydrogen Bonds

129.2K
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....
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Hydrogen Bonds01:04

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...
12.6K
Cohesion01:07

Cohesion

57.8K
Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
On a...
57.8K
Intermolecular Forces03:13

Intermolecular Forces

67.7K
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...
67.7K
Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

10.6K
Chemical Bonds
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...
10.6K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

62.4K
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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Unusually strong hydrogen bond cooperativity in particular (H2O)20 clusters.

Alexei A Kananenka1, J L Skinner2

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA. akanane@udel.edu.

Physical Chemistry Chemical Physics : PCCP
|August 8, 2020
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Summary

Cooperativity effects create exceptionally strong hydrogen bonds in neutral water clusters. This study reveals these bonds are over three times stronger than typical ones found in liquid water.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • Hydrogen bonding is fundamental to water's properties.
  • Cooperativity effects in water clusters are not fully understood.
  • Quantifying hydrogen bond strength is crucial for molecular simulations.

Purpose of the Study:

  • To investigate the role of cooperativity in forming strong hydrogen bonds in neutral water clusters.
  • To characterize the structural, vibrational, and NMR properties of a water cluster with a strong hydrogen bond.
  • To quantify the energy of these unusually strong hydrogen bonds.

Main Methods:

  • Utilized second-order perturbation theory and density functional theory.
  • Analyzed a (H2O)20 pentagonal dodecahedron cluster.
  • Employed symmetry-adapted perturbation theory for energy calculations.

Main Results:

  • Identified hydrogen bond lengths shorter than 2.50 Å.
  • Predicted a significant OH stretching frequency redshift (>2000 cm-1).
  • Observed a large downfield shift (13.5 ppm) and anisotropy (49.9 ppm) in 1H magnetic shielding.
  • Calculated hydrogen bond energy over three times stronger than in liquid water.

Conclusions:

  • Cooperativity effects can indeed lead to unusually strong hydrogen bonds in neutral water clusters.
  • The characterized strong hydrogen bond significantly alters vibrational and NMR properties.
  • These findings provide insights into water's complex hydrogen bonding network.