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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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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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...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Lewis Structures and Formal Charges

Lewis symbols can be used to indicate the formation of covalent bonds, which are shown in Lewis structures—drawings that describe the bonding in molecules and polyatomic ions. The periodic table can be used to predict the number of valence electrons in an atom and the number of bonds that will be formed to reach an octet. Group 18 elements, such as argon and helium, have filled electron configurations and thus rarely participate in chemical bonding. However, atoms from group 17, such as bromine...

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Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Nanostructures of LiBH4: a density-functional study.

P Vajeeston1, P Ravindran, H Fjellvåg

  • 1Center for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315, Oslo, Norway. ponniahv@kjemi.uio.no

Nanotechnology
|June 18, 2009
PubMed
Summary
This summary is machine-generated.

Researchers studied lithium borohydride (LiBH4) nanostructures, finding the (010) surface is most stable. Hydrogen is easier to remove from nanostructure surfaces than bulk LiBH4, aiding material applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Lithium borohydride (LiBH4) is a promising material for hydrogen storage.
  • Understanding the phase stability and surface properties of LiBH4 nanostructures is crucial for its practical application.

Purpose of the Study:

  • To investigate the phase stability and electronic structure of alpha-LiBH4 derived nanostructures.
  • To identify low-energy surfaces of thin films and critical sizes for nanostructures.
  • To analyze hydrogen release properties from nanostructured LiBH4.

Main Methods:

  • Ab initio projected augmented plane wave (PAW) method.
  • Total energy calculations for structural optimizations.
  • Analysis of surface and bulk properties.

Main Results:

  • The (010) surface of alpha-LiBH4 was predicted as the most stable low-energy surface.
  • Critical sizes for nano-clusters and nano-whiskers were determined to be 1.75 nm and 1.5 nm, respectively.
  • Hydrogen removal is facilitated from the surfaces of nanostructures compared to bulk LiBH4.

Conclusions:

  • The (010) surface stability and specific critical sizes provide insights into nanostructure formation.
  • Enhanced hydrogen release from nanostructured LiBH4 surfaces suggests potential for improved hydrogen storage technologies.