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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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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Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
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π Electron Effects on Chemical Shift: Overview01:27

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
Spin–Spin Coupling Constant: Overview01:08

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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Local hybrid functionals with an explicit dependence on spin polarization.

Alexei V Arbuznikov1, Hilke Bahmann, Martin Kaupp

  • 1Institut für Anorganische Chemie, Universität Würzburg, D-97074 Würzburg, Germany. arbouznikov@mail.uni-wuerzburg.de

The Journal of Physical Chemistry. A
|October 24, 2009
PubMed
Summary
This summary is machine-generated.

New local hybrid functionals improve atomization energy predictions by incorporating relative spin polarization. These functionals show promise for computational chemistry, though challenges remain for specific molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Local hybrid functionals offer a balance between accuracy and computational cost.
  • Incorporating position-dependent exact exchange improves descriptions of electronic structure.
  • Nondynamical correlation effects are crucial for certain chemical phenomena.

Purpose of the Study:

  • To develop a new family of local hybrid functionals.
  • To introduce relative spin polarization as a variable in the local mixing function (LMF).
  • To enhance the prediction of molecular properties, particularly atomization energies.

Main Methods:

  • Construction of two new two-parameter local mixing functions (LMFs).
  • One LMF based on the ratio of local kinetic energy density to von Weizsacker kinetic energy density.
  • The other LMF based on the dimensionless density gradient.
  • Optimization of parameters using small test sets.

Main Results:

  • Significant improvements in atomization energies for the G3 test set (MAE of 2.96 and 3.18 kcal mol(-1)).
  • Minor deterioration in the prediction of classical reaction barriers for HTBH38 and NHTBH38 test sets.
  • Simultaneous description of two-center three-electron dimer cations remains challenging.

Conclusions:

  • The new local hybrid functionals show improved performance for atomization energies.
  • Relative spin polarization is a valuable addition to local mixing functions.
  • Further development is needed to address limitations in describing specific electronic systems.