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Related Concept Videos

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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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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.
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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...
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Complexation Equilibria: Factors Influencing Stability of Complexes01:09

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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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Fabricating van der Waals Heterostructures with Precise Rotational Alignment
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Significant van der Waals Effects in Transition Metal Complexes.

Per E M Siegbahn1, Margareta R A Blomberg1, Shi-Lu Chen1

  • 1Department of Physics, ALBA NOVA and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-106 91, Stockholm, Sweden, and School of Science, Beijing Institute of Technology, Beijing 100081, P.R. China.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary

Hybrid density functional theory (DFT) methods, particularly B3LYP*, accurately model transition metal enzyme reactions. Including van der Waals interactions improves accuracy for challenging cases, enhancing computational chemistry predictions.

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Area of Science:

  • Computational chemistry
  • Biochemistry
  • Quantum mechanics

Background:

  • Hybrid density functional theory (DFT) is widely used for studying enzyme reaction mechanisms involving transition metals.
  • The B3LYP* functional, with 15% exact exchange, shows high accuracy for redox reactions.
  • Certain complex cases exhibit significant errors, necessitating further investigation.

Purpose of the Study:

  • To investigate the impact of van der Waals (vdW) interactions on the accuracy of hybrid DFT calculations for challenging enzyme reaction mechanisms.
  • To evaluate the effectiveness of empirical vdW correction methods in improving theoretical predictions.

Main Methods:

  • Utilized hybrid density functional theory (DFT) calculations.
  • Employed the B3LYP* functional, known for its performance in transition metal catalysis.
  • Incorporated empirical van der Waals (vdW) interaction corrections using Grimme's formula.

Main Results:

  • The inclusion of van der Waals interactions significantly reduced errors in previously problematic cases.
  • Empirical vdW corrections provided encouraging improvements for the studied enzyme reaction mechanisms.
  • The B3LYP* functional, augmented with vdW corrections, demonstrates enhanced reliability.

Conclusions:

  • Van der Waals interactions play a crucial role in accurately modeling certain transition metal enzyme reactions.
  • Empirical corrections for vdW forces offer a practical approach to enhance the predictive power of DFT methods.
  • This study highlights the importance of considering vdW effects for robust computational enzyme mechanism studies.