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Related Concept Videos

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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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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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.
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Related Experiment Video

Updated: May 21, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Interplay between halogen bonds and π-π stacking interactions: CSD search and theoretical study.

Haiying Li1, Yunxiang Lu, Yingtao Liu

  • 1Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology, Shanghai, 200237, China.

Physical Chemistry Chemical Physics : PCCP
|June 20, 2012
PubMed
Summary

Halogen bonds and π-π stacking interactions significantly influence crystal packing. This study reveals their mutual energetic effects, rationalized by charge transfer, and supported by Quantum Theory of Atoms in Molecules analysis and experimental data.

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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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Published on: February 15, 2016

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Last Updated: May 21, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Supramolecular Chemistry

Background:

  • Halogen bonds and π-π stacking are crucial noncovalent interactions in crystal engineering.
  • Their coexistence and interplay in crystal packing are frequently observed in databases like the Cambridge Structural Database (CSD).

Purpose of the Study:

  • To investigate the mutual influence between halogen bonds and π-π stacking interactions.
  • To analyze the energetic effects when these two interactions coexist in molecular complexes.
  • To provide experimental validation for the combined effects of these interactions.

Main Methods:

  • Ab initio calculations at the MP2 level of theory were employed.
  • Analysis of structural, energetic, and charge transfer properties.
  • Quantum Theory of Atoms in Molecules (QTAIM) was utilized for interaction characterization.

Main Results:

  • Distinct energetic effects arise from the coexistence of halogen bonds and π-π stacking.
  • These effects are rationalized by the directionality of charge transfer between the interacting systems.
  • QTAIM analysis confirmed the strengthening or weakening of interactions based on electron density variations.

Conclusions:

  • The interplay between halogen bonds and π-π stacking significantly impacts crystal structures.
  • Understanding these combined interactions is key for predicting and designing crystal packing.
  • Experimental evidence from the CSD supports the computational findings on the synergistic effects of these noncovalent interactions.