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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Valence Bond Theory02:42

Valence Bond Theory

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...
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Colors and Magnetism03:02

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...

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Modeling Ligands into Maps Derived from Electron Cryomicroscopy
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Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials.

Anton V Sinitskiy1, Andrei L Tchougréeff, Andrei M Tokmachev

  • 1Poncelet Laboratory, Independent University of Moscow, Bolshoy Vlasyevskiy Pereulok 11, 119002, Moscow, Russia. sinitsk@mail.ru

Physical Chemistry Chemical Physics : PCCP
|November 20, 2009
PubMed
Summary

Atom-atom potentials accurately model molecular crystals of iron(II) complexes, predicting structures and spin transition enthalpies. This method is valuable for understanding spin crossover materials.

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Area of Science:

  • Solid-state chemistry
  • Computational materials science
  • Coordination chemistry

Background:

  • Iron(II) complexes with bulky organic ligands exhibit spin transitions.
  • Accurate modeling of molecular crystal structures is crucial for understanding their properties.

Purpose of the Study:

  • To apply atom-atom potentials for modeling molecular crystals of iron(II) complexes.
  • To calculate optimized crystal structures and analyze intermolecular contributions to spin transition enthalpy.

Main Methods:

  • Utilized atom-atom potentials for crystal structure calculations.
  • Employed X-ray experimental data for molecular geometries (frozen).
  • Calculated unit cell parameters and molecular orientations at 1 atm and 1 GPa.

Main Results:

  • Optimized crystal structures showed good agreement with experimental data.
  • Intermolecular contributions to spin transition enthalpy were comparable to experimental values.
  • Identified sources of discrepancies between calculated and experimental structures.

Conclusions:

  • Atom-atom potential method is effective for modeling molecular crystals with spin transitions.
  • The approach provides insights into structural and energetic properties of spin crossover materials.