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Related Concept Videos

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...
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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.
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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.
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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
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Accurate hydrogen bond energies within the density functional tight binding method.

A Domínguez1, T A Niehaus2, T Frauenheim1

  • 1†Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany.

The Journal of Physical Chemistry. A
|March 13, 2015
PubMed
Summary
This summary is machine-generated.

This study enhances the density-functional-based tight-binding (DFTB) method by incorporating new terms to accurately calculate hydrogen bond energies in water systems, significantly improving upon the original DFTB approach.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Traditional density-functional-based tight-binding (DFTB) methods have limitations in accurately calculating hydrogen bond energies.
  • Existing DFTB approaches often rely on approximations like the Mulliken approximation, which do not fully capture charge fluctuations.

Purpose of the Study:

  • To evaluate the performance of an extended DFTB formalism, incorporating one-center exchange-like terms, for computing hydrogen bond energies.
  • To assess the impact of these corrections on water clusters and water-containing systems.

Main Methods:

  • Implementation of one-center exchange-like terms in DFTB, moving beyond the Mulliken approximation.
  • Self-consistent treatment of dual density matrix fluctuations.
  • Comparison with DFTB3 method for water clusters and hexadecamers.
  • Combination with third-order energy expansion for charge fluctuations.

Main Results:

  • The extended DFTB formalism significantly improves the accuracy of hydrogen bond energy calculations compared to traditional DFTB.
  • The new methods demonstrate enhanced performance for various water clusters and water-containing systems.
  • Combining the extension with third-order energy expansion further refines the results.

Conclusions:

  • The developed DFTB extension offers a more accurate and reliable approach for studying hydrogen bonding in aqueous systems.
  • This advancement addresses a key limitation of previous DFTB methods, enabling better predictions of molecular interactions.