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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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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,...
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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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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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Preparation and Characterization of C60/Graphene Hybrid Nanostructures
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Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes.

Martin Novák1, Radek Marek1,2, Cina Foroutan-Nejad1

  • 1CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 62500, Brno, Czech Republic.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|August 2, 2017
PubMed
Summary

Researchers discovered novel anti-electrostatic ion-sigma bonds formed between ions and functionalized graphane flakes. These bonds exhibit significant stability due to charge transfer and dispersion interactions.

Keywords:
anti-electrostatic bondsbond theorycharge transferenergy decomposition analysisgraphaneion-σ interactions

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Functionalized graphane flakes (G-XYs) possess unique electric multipolar moments.
  • Understanding ion-surface interactions is crucial for materials design.

Purpose of the Study:

  • To introduce and characterize a new class of anti-electrostatic ion-sigma bonds.
  • To investigate the stability and formation mechanisms of these bonds.

Main Methods:

  • State-of-the-art computational chemistry techniques.
  • Ziegler-Rauk energy decomposition analyses.

Main Results:

  • Identification of stable ion-sigma bonds with significant charge transfer and dispersion contributions.
  • G-XYs exhibit diverse electric multipolar moments comparable to hexa-halocyclohexanes.
  • Repulsive interactions can be overcome by strong orbital interactions, forming covalent-type bonds up to -34 kcal/mol.

Conclusions:

  • A new class of anti-electrostatic ion-sigma bonds has been identified.
  • These bonds are stabilized by charge transfer and dispersion, despite initial electrostatic repulsions.
  • The findings open avenues for designing novel materials with tunable ion-binding properties.