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Related Concept Videos

Formal Charges02:42

Formal Charges

In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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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...
Crystal Field Theory - Octahedral Complexes02:58

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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.
CFT focuses on...
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Resonance and Hybrid Structures02:16

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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...

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Communication: Correct charge transfer in CT complexes from the Becke'05 density functional.

Axel D Becke1, Stephen G Dale1, Erin R Johnson1

  • 1Department of Chemistry, Dalhousie University, 6274 Coburg Road, P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.

The Journal of Chemical Physics
|June 10, 2018
PubMed
Summary

Density-functional theory (DFT) methods often err in charge-transfer (CT) complex calculations. The Becke'05 (B05) functional accurately predicts charge transfer, potentially solving the long-standing delocalization error in DFT.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Generalized gradient approximation (GGA) density functionals and hybrids with low exact-exchange fractions exhibit significant errors in charge-transfer (CT) complex properties.
  • This
  • delocalization
  • error also affects CT excitation energy computations, remaining an unresolved issue in density-functional theory (DFT).

Purpose of the Study:

  • To investigate the performance of the 100% exact-exchange Becke'05 (B05) density functional for charge-transfer (CT) complexes.
  • To assess B05's potential to resolve the delocalization error in DFT.

Main Methods:

  • Utilized the Becke'05 (B05) density functional, a 100% exact-exchange-based functional.
  • Employed a variational approach, consistent with previous work on B05min dipole moments.

Main Results:

  • B05 accurately predicts charge transfer in classic CT complexes, including electron donors like NH3, C2H4, HCN, and C2H2, and acceptors like F2 and Cl2.
  • The results indicate excellent charge transfer predictions, addressing the known limitations of other DFT functionals.

Conclusions:

  • The Becke'05 (B05) functional shows promise as a solution to the delocalization error in density-functional theory.
  • B05 is demonstrated to be an accurate DFT for thermochemistry and CT complex properties.