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When two atoms share electrons to complete their valence shells, they create a covalent bond. An atom's electronegativity—the force with which shared electrons are pulled towards an atom—determines how the electrons are shared. Molecules formed with covalent bonds can be either polar or nonpolar. Atoms with similar electronegativities form nonpolar covalent bonds; the electrons are shared equally. Atoms with different electronegativities share electrons unequally,...
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Covalent bonds are formed between two atoms when both have similar tendencies to attract electrons to themselves (i.e., when both atoms have identical or fairly similar ionization energies and electron affinities). Nonmetal atoms frequently form covalent bonds with other nonmetal atoms. For example, the hydrogen molecule, H2, contains a covalent bond between its two hydrogen atoms. When two separate hydrogen atoms with a particular potential energy approach each other, their valence orbitals...
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Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
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Noncovalent Bonds between Tetrel Atoms.

Anna Grabarz1, Mariusz Michalczyk1, Wiktor Zierkiewicz1

  • 1Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, Poland.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|August 14, 2020
PubMed
Summary

Tetrel bonds form strong interactions between tetrel atoms (T) in TFH3 Lewis acids and TH2CH3- anions. Bond strength depends on T atom size, with electrostatics dominating the attraction.

Keywords:
deformation energyelectrostatic potentialsenergy decompositionnoncovalent bondingtetrel bonds

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Chemical Bonding

Background:

  • Tetrel bonds are a type of non-covalent interaction involving tetrel atoms.
  • Understanding these interactions is crucial for predicting molecular behavior and designing new materials.

Purpose of the Study:

  • To investigate the nature and strength of tetrel bonds between TFH3 Lewis acids and TH2CH3- anions.
  • To analyze the factors influencing tetrel bond strength, including the identity of the tetrel atoms and electrostatic contributions.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model the interactions.
  • Analysis of interaction energies, electrostatic potentials, and electron density shifts.

Main Results:

  • Strong direct interactions were observed between the tetrel atoms of TFH3 and TH2CH3-.
  • Interaction energies can reach up to 90 kcal/mol, influenced by the size of the tetrel atoms.
  • Electrostatic forces constitute 55-70% of the total interaction energy.
  • Complexation induces a structural change in TFH3 from tetrahedral to trigonal pyramidal.

Conclusions:

  • Tetrel bonds exhibit significant strength, tunable by the choice of tetrel atoms.
  • Electrostatic interactions play a dominant role in stabilizing these complexes.
  • Deformation energy associated with structural changes impacts the overall reaction exothermicity.