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Related Concept Videos

Valence Bond Theory02:42

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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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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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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
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Spin–Spin Coupling: One-Bond Coupling01:17

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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Spin–Spin Coupling Constant: Overview01:08

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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis.

Samuel E Neale1, Dimitrios A Pantazis2, Stuart A Macgregor1

  • 1Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, United KingdomEH14 4AS. s.a.macgregor@hw.ac.uk.

Dalton Transactions (Cambridge, England : 2003)
|May 5, 2020
PubMed
Summary

Domain-based local pair natural orbital approximation to coupled cluster theory (DLPNO-CCSD(T)) accurately calculates spin-state energetics for cobalt(iii) complexes, crucial for homogeneous catalysis research.

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Area of Science:

  • Computational Chemistry
  • Catalysis
  • Quantum Chemistry

Background:

  • Cobalt(iii) complexes are vital in homogeneous catalysis, often involving intermediates with unsaturated metal centers.
  • Accurate calculation of spin-state energetics is essential for understanding reaction pathways in these systems.

Purpose of the Study:

  • To assess the performance of DLPNO-CCSD(T) for calculating spin-state energetics in pseudo-octahedral Co(iii) complexes.
  • To compare DLPNO-CCSD(T) with other methods like NEVPT2 and various density functionals.

Main Methods:

  • Calculated spin splitting energies for a series of Co(iii) complexes using DLPNO-CCSD(T).
  • Compared results against experimental data.
  • Evaluated alternative methods including NEVPT2 and nine DFT functionals (TPSS highlighted).

Main Results:

  • DLPNO-CCSD(T) demonstrated high accuracy with a mean absolute deviation (MAD) of 1.3 kcal mol-1 using Kohn-Sham reference orbitals.
  • DLPNO-CCSD(T) outperformed NEVPT2 (MAD of 3.5 kcal mol-1 with a (10,12) active space).
  • TPSS was the best performing DFT functional with a MAD of 1.9 kcal mol-1.

Conclusions:

  • DLPNO-CCSD(T) is a highly accurate and promising method for calculating spin-state energetics in Co(iii) and other first-row transition metal systems.
  • This method can significantly aid research in homogeneous catalysis utilizing Co(iii) species.