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Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
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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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Formation of Complex Ions03:45

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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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Ion exchange chromatography separates charged molecules from a solution by reversibly exchanging them with mobile, or 'active', ions associated with the oppositely charged stationary phase. This method can be used to separate ions, soften and deionize water, and purify solutions. The polymers comprising the ion-exchange column are high-molecular-weight and chemically stable polymers, crosslinked to be porous and essentially insoluble. They are also functionalized with either acidic or...
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters.

Subhamay Pramanik1, Ryan M Steinert2, Katie R Mitchell-Koch2

  • 1Department of Chemistry, University of Kansas, Lawrence, Kansas, 66045, USA.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|August 6, 2023
PubMed
Summary
This summary is machine-generated.

Supramolecular macrocycles effectively trap phytate (myo-inositol-1,2,3,4,5,6-hexakisphosphate), a crucial bioanion. This study reveals detailed interactions within the phytate-macrocycle complex, offering insights into its structure and behavior.

Keywords:
bioanionscrystal structuremacrocyclesphytatesupramolecular

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Area of Science:

  • Supramolecular Chemistry
  • Bioinorganic Chemistry
  • Structural Biology

Background:

  • Phytate (myo-inositol-1,2,3,4,5,6-hexakisphosphate) is a key bioanion involved in numerous metabolic processes.
  • Obtaining crystallographic data for simple phytate salts is challenging due to the molecule's complex chemistry and charge distribution.
  • Supramolecular macrocycles offer a novel approach to complex and study phytate.

Purpose of the Study:

  • To investigate the supramolecular macrocyclic complex of phytate using a multidisciplinary approach.
  • To elucidate the microenvironment-level intramolecular and intermolecular interactions of phytate within the complex.
  • To provide detailed structural and binding insights into phytate-macrocycle interactions.

Main Methods:

  • X-ray crystallography to determine the solid-state structure of the phytate-macrocycle complex.
  • Solution NMR binding studies to investigate complex formation in solution.
  • Density Functional Theory (DFT) calculations to explore electronic properties and hydrogen bonding.

Main Results:

  • The macrocycle-phytate aggregates feature phytate anionic pairs sandwiched by cationic macrocycles.
  • Six strong intermolecular hydrogen bonds stabilize the tetrameric macrocyclic array.
  • Solution NMR indicates a 2:1 macrocycle:phytate association, consistent with the observed sandwich structure.
  • Crystallographic analysis reveals phytate in specific phosphate conformations (1a5e), with one axial (P2) and five equatorial phosphates.

Conclusions:

  • Supramolecular macrocycles provide an effective method for trapping and studying phytate.
  • The sandwich-like structure of the complex is maintained in solution.
  • DFT studies highlight the dynamic nature of phytate's intramolecular interactions and the significant role of the axial P2 phosphate in hydrogen bonding.