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Related Concept Videos

Chemical Bonds02:40

Chemical Bonds

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Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
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MO Theory and Covalent Bonding02:40

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Valence Bond Theory02:45

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Valence Bond Theory02:42

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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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Valence Bond Theory and Hybridized Orbitals02:38

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

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Bond Polarity
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Bonding charge density from atomic perturbations.

Yi Wang1, William Yi Wang, Long-Qing Chen

  • 1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802-5006.

Journal of Computational Chemistry
|March 18, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces a first-principles method to precisely calculate atomic charge transfer, a fundamental aspect of chemical bonding. The approach clarifies electron gain and loss in materials like graphene and MgO, verifying chemical bond nature at the atomic level.

Keywords:
DFTMgOSrTiO3bonding charge densityethylenegraphene

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Solid-State Physics

Background:

  • Charge transfer is central to understanding chemical bonding.
  • Accurate quantification of atomic charge transfer remains a challenge.
  • Modern electronic theory relies on precise charge distribution analysis.

Purpose of the Study:

  • To develop a first-principles method for calculating atomic charge transfer.
  • To unambiguously determine electron charge associated with atoms or groups.
  • To verify the nature of chemical bonds at the atomic scale.

Main Methods:

  • Utilizing first-principles calculations.
  • Analyzing perturbations of atoms/groups on electron charge density.
  • Computing topological electron loss versus gain.

Main Results:

  • Successfully computed charge transfer in ethylene, graphene, MgO, and SrTiO3.
  • Demonstrated the method's ability to quantify electron loss and gain.
  • Provided atomic-level insights into chemical bonding.

Conclusions:

  • The developed method accurately calculates atomic charge transfer.
  • The findings validate the electronic theory of chemical bonding.
  • This approach offers a robust tool for materials characterization.