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Related Concept Videos

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...
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Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
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An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Bond dissociation energies in second-row compounds.

Daniel J Grant1, Myrna H Matus, Jackson R Switzer

  • 1Chemistry Department, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, USA.

The Journal of Physical Chemistry. A
|March 21, 2008
PubMed
Summary

This study predicts heats of formation and bond dissociation energies for phosphorus and sulfur fluorides using advanced computational methods. It clarifies that adiabatic bond energies differ from bond strengths due to reorganization energies in polyatomic molecules.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Thermochemistry

Background:

  • Accurate thermochemical data for compounds like phosphorus trifluoride (PF3), phosphorus pentafluoride (PF5), sulfur hexafluoride (SF6), and their derivatives are crucial for various chemical applications.
  • Existing data may have significant error margins, necessitating high-level theoretical predictions.
  • Understanding bond dissociation energies (BDEs) is key to predicting chemical reactivity and stability.

Purpose of the Study:

  • To accurately predict heats of formation at 0 K and 298 K for a series of phosphorus and sulfur fluorides and related radicals.
  • To compute adiabatic and diabatic bond dissociation energies (BDEs) for these compounds.
  • To elucidate the factors influencing BDE trends, particularly the role of reorganization energies in polyatomic molecules.

Main Methods:

  • Coupled cluster theory with singles and doubles, including a perturbative treatment of triples [CCSD(T)] calculations.
  • Extrapolation to the complete basis set (CBS) limit for high accuracy.
  • Inclusion of additive corrections for core-valence effects, scalar relativistic effects, atomic spin-orbit effects, and vibrational zero-point energies to achieve near chemical accuracy (+/-1 kcal/mol).

Main Results:

  • Predicted heats of formation for PF3, PF5, PF3O, SF2, SF4, SF6, SF2O, SF2O2, and SF4O, along with derived radicals, with substantially reduced error limits.
  • Detailed comparison of adiabatic and diabatic BDEs, revealing significant differences due to reorganization energies.
  • Demonstrated that adiabatic BDEs vary significantly during stepwise ligand removal, as exemplified by SF6 and PF3O.

Conclusions:

  • The applied high-level computational methods provide highly accurate thermochemical data for the studied compounds.
  • Adiabatic BDEs in polyatomic molecules are not direct measures of bond strength due to included reorganization energies.
  • Diabatic BDEs or force constants may be more appropriate for correlating with intrinsic bond strengths.