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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...
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,...
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...
Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
Formation of Complex Ions03:45

Formation of Complex Ions

A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...

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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Investigating inclusion complexes using quantum chemical methods.

Mark P Waller1, Holger Kruse, Christian Mück-Lichtenfeld

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstrasse 40, D-48149 Münster, Germany. m.waller@uni-muenster.de

Chemical Society Reviews
|January 28, 2012
PubMed
Summary
This summary is machine-generated.

This review explores non-covalent interactions in inclusion complexes using quantum chemistry. It highlights advanced computational methods and case studies for accurate, cost-effective simulations in chemistry.

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Area of Science:

  • Computational Chemistry
  • Supramolecular Chemistry
  • Materials Science

Background:

  • Quantum chemistry is vital for biological and materials chemistry challenges.
  • Understanding inclusion complexes is a frontier in computational simulation.
  • Non-covalent interactions are crucial for the structure and function of inclusion complexes.

Purpose of the Study:

  • To review the role and composition of non-covalent interactions in inclusion complexes.
  • To survey recently developed computational methods for studying inclusion complexes.
  • To illustrate the application of these methods through practical case studies.

Main Methods:

  • Focus on non-covalent interactions, including dispersion-corrected DFT, double-hybrid functionals, and spin-component scaled MP2.
  • Utilize state-of-the-art quantum chemical methods.
  • Employ pragmatic and cost-effective computational approaches.

Main Results:

  • Demonstrated the importance of non-covalent interactions in inclusion complex systems.
  • Provided a survey of advanced computational techniques applicable to inclusion complex research.
  • Case studies showcase accurate investigation of endohedral fullerene complexes, buckyball catchers, and resorcinarene capsules.

Conclusions:

  • Quantum chemical methods enable accurate and efficient study of inclusion complexes.
  • Advanced computational techniques offer valuable insights into molecular recognition and self-assembly.
  • The reviewed methods and case studies serve as a guide for future research in the field.