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Valence Bond Theory

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...

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

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...

Band Theory

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
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Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

Exceptions to the Octet Rule

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Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:

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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2.

Bürgehan Terlan¹, Lev Akselrud², Alexey I Baranov²

¹Physical Chemistry, TU Dresden, Bergstrasse 66b, 01062 Dresden, Germany.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

|December 5, 2015

Summary

Binary vanadium borides exhibit transferable electron density properties in B-B bonds. This study analyzes their crystal structures and atomic interactions using quantum chemical calculations, revealing consistent bonding characteristics.

Keywords:

electron density single-crystal X-ray diffraction transferability vanadium borides

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Area of Science:

Solid State Chemistry
Materials Science
Quantum Chemistry

Background:

Binary vanadium borides serve as model systems for studying transferability in intermetallic compounds.
Their crystal structures exhibit chemical intergrowth, suggesting underlying structural relationships.

Purpose of the Study:

To analyze the topological properties of electron density in VB, V3B4, and VB2.
To understand the transferability of B-B bond properties in these vanadium borides.

Main Methods:

High-resolution single-crystal X-ray diffraction data.
Quantum chemical calculations.
Bader's Quantum Theory of Atoms in Molecules (QTAIM).

Main Results:

Charge transfer from vanadium to boron was observed in all studied compounds.
Two primary interactions identified: covalent B-B and polar covalent B-V.
B-B bond critical point properties (distance and electron density) correlate, indicating transferability.

Conclusions:

The crystal structure similarities are reflected in B-B interatomic distances and electron density values.
B-B bonds in vanadium borides demonstrate transferable electron density properties.
These findings support the concept of transferability in intermetallic compounds.