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Colors and Magnetism03:02

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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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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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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
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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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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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Improving the Light-Induced Spin Transition Efficiency in Ni(II)-Based Macrocyclic-Ligand Complexes.

Alex-Adrian Farcaș1,2, Attila Bende1

  • 1National Institute for Research and Development of Isotopic and Molecular Technologies, Donat Street, No. 67-103, Ro-400293 Cluj-Napoca, Romania.

Molecules (Basel, Switzerland)
|November 27, 2019
PubMed
Summary

Density functional theory revealed that aromatic rings in planar ligands are crucial for Ni(II) metal-organic complexes

Keywords:
TD-DFTintersystem crossingmetal-ligand octahedral coordinationsinglet-triplet spin transitionspin-orbit coupling

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Metal-organic complexes are vital in various applications.
  • Understanding their stability and photoabsorption is key for designing new materials.
  • Spin state transitions are important for molecular switches and data storage.

Purpose of the Study:

  • To investigate the structural stability and photoabsorption properties of Ni(II)-based metal-organic complexes.
  • To explore the influence of planar ligand ring structures on these properties.
  • To identify complexes suitable for light-induced excited spin state trapping.

Main Methods:

  • Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT).
  • M06 exchange-correlation functional and Def2-TZVP basis set were employed.
  • Computational modeling of Ni(II) complexes with varying planar ligands.

Main Results:

  • Ligand molecular composition significantly impacts complex stability and photoabsorption.
  • Only planar ligands with aromatic rings met criteria for light-induced excited spin state trapping.
  • Singlet excitations facilitated singlet-to-triplet transitions in all aromatic cases.
  • Efficient backward triplet-to-singlet transitions were observed in only one complex.

Conclusions:

  • Aromaticity in planar ligands is essential for Ni(II) complex stability and photoabsorption properties.
  • The design of ligands with specific aromatic structures is critical for achieving desired spin transition behaviors.
  • Further research into optimizing ligand design can lead to advanced molecular switching materials.