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Valence Bond Theory02:42

Valence Bond Theory

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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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In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
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Coordination Number and Geometry02:57

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For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
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Complexation Equilibria: Overview01:23

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Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
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Octa-Coordination and the Aqueous Ba(2+) Ion.

Mangesh I Chaudhari1, Marielle Soniat2, Susan B Rempe1

  • 1†Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.

The Journal of Physical Chemistry. B
|June 19, 2015
PubMed
Summary
This summary is machine-generated.

Barium ion (Ba2+) hydration involves eight water molecules, matching crystal structures. This finding is crucial for understanding how Ba2+ blocks potassium ion channels.

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Area of Science:

  • Biophysical Chemistry
  • Computational Chemistry
  • Ion Channel Physics

Background:

  • The hydration structure of barium ions (Ba2+) is key to understanding their blocking mechanisms in potassium ion channels.
  • Previous studies on potassium ion (K+) hydration provide a comparative basis.

Purpose of the Study:

  • To calculate the hydration free energy and local hydration structure of aqueous Ba2+.
  • To elucidate the coordination environment of Ba2+ in water.

Main Methods:

  • Combined statistical mechanical theory, ab initio molecular dynamics simulations, and electronic structure methods.
  • Calculated hydration free energy and analyzed the local hydration structure.

Main Results:

  • The predicted hydration free energy (-304 ± 1 kcal/mol) closely matches the experimental value (-303 kcal/mol).
  • Ba2+ exhibits stable octa-coordination with eight water molecules in its inner solvation shell.
  • This octa-coordination differs from the previously determined hydration structure of K+.

Conclusions:

  • The study accurately predicts Ba2+ hydration free energy and structure.
  • Eight-water coordination of Ba2+ is consistent with its behavior in potassium ion channels.
  • Understanding Ba2+ hydration is vital for ion channel blocking mechanism research.