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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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...
Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen BondsHydrogen 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...
Bond Energies and Bond Lengths02:49

Bond Energies and Bond Lengths

Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
Bond Dissociation Energy and Activation Energy02:13

Bond Dissociation Energy and Activation Energy

Bond energy is the energy required to break a bond homolytically. These values are usually expressed in units of kcal/mol or kJ/mol and are referred to as bond dissociation energies when given for specific bonds or average bond energies when indicated for a given type of bond over many compounds. Firstly, the bond dissociation energy for a single bond is weaker than that of a double bond, which in turn is weaker than that of a triple bond. Secondly, hydrogen forms relatively strong bonds with...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Hess's Law03:40

Hess's Law

There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Estimating the hydrogen bond energy.

Katharina Wendler1, Jens Thar, Stefan Zahn

  • 1Lehrstuhl für Theoretische Chemie, Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Germany.

The Journal of Physical Chemistry. A
|August 17, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces new methods to detect and quantify hydrogen bonds using computational descriptors. The developed functions accurately predict hydrogen bond energies in various molecular systems, including polypeptides and water clusters.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Computational Chemistry
  • Molecular Interactions
  • Biophysics

Background:

  • Accurate detection and energy evaluation of hydrogen bonds are crucial in understanding molecular interactions.
  • Existing methods may require refinement for diverse chemical environments.
  • Hydrogen bonds play vital roles in the structure and function of biological molecules and materials.

Purpose of the Study:

  • To develop and validate novel computational approaches for detecting hydrogen bonds and quantifying their interaction energies.
  • To establish reliable quantitative structure-property relationships for hydrogen bond strength.
  • To demonstrate the applicability of these methods to complex systems like polypeptides and water clusters.

Main Methods:

  • Correlated supermolecular interaction energies of 256 dimers with various orbital-based and integral descriptors.
  • Developed a fit function dependent on donor and acceptor atoms, incorporating descriptors like shared electron number and natural bond orbital interaction energy.
  • Examined descriptors including acceptor-proton distance, hydrogen bond angle, and IR frequency shift.

Main Results:

  • Established a dependence of hydrogen bond interaction energy on 1/r(3.8), where r is the distance between interacting atoms.
  • No significant correlation was found between interaction energy and the hydrogen bond angle.
  • Successfully applied the fit functions to accurately describe intramolecular hydrogen bonds in polypeptides and intermolecular hydrogen bonds in amino acid dimers and water clusters.

Conclusions:

  • The developed computational methods provide a reliable framework for hydrogen bond detection and energy evaluation.
  • The quantitative relationships established are applicable across various molecular systems, including biological macromolecules.
  • The study highlights the utility of these methods for analyzing hydrogen bonding networks and cooperativity effects.