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Related Concept Videos

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According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Crystal Field Theory
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Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
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Tetrahedral Complexes
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Updated: Jul 9, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Properties of Local Electronic Structures.

Frederik Ø Kjeldal1, Janus J Eriksen1

  • 1DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, 2800 Kgs. Lyngby, Denmark.

Journal of Chemical Theory and Computation
|December 5, 2023
PubMed
Summary
This summary is machine-generated.

Molecular orbitals provide effective atomic fingerprints for organic molecules, unlike atomic orbitals. This method enables detailed analysis of chemical reactions and subtle differences in nucleophilic substitutions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Organic chemistry

Background:

  • Simulating intrinsic molecular properties is key to understanding chemistry from electronic structures.
  • Current methods using atomic orbitals lack uniqueness for atomic environments.

Purpose of the Study:

  • To demonstrate deriving local atomic properties from molecular orbitals.
  • To compare molecular vs. atomic orbitals for chemical reaction analysis.

Main Methods:

  • Deriving local atomic properties from molecular orbitals.
  • Analyzing chemical reactions by decomposing atomic contributions.

Main Results:

  • Molecular orbitals yield effective atomic fingerprints in organic molecules.
  • Atomic orbitals fail to provide unique atomic environment descriptions.
  • Molecular orbital-based schemes consistently decompose chemical reactions.
  • Intricate differences in nucleophilic substitutions were probed.

Conclusions:

  • Molecular orbitals are superior to atomic orbitals for atomic fingerprinting.
  • This approach offers a consistent way to analyze chemical reactions at an atomic level.