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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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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
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Exceptionally Complex Electronic Structures of Lanthanide Oxides and Small Molecules.

Jarrett L Mason1, Hassan Harb2, Josey E Topolski1

  • 1Department of Chemistry , Indiana University , 800 East Kirkwood Avenue , Bloomington , Indiana 47405 , United States.

Accounts of Chemical Research
|November 9, 2019
PubMed
Summary

Anion photoelectron spectroscopy reveals lanthanide (Ln) electronic structures in molecules and clusters, showing preserved 4f occupancy compared to bulk materials. Unique spectral features arise from strong electron-neutral interactions in specific Sm-containing species.

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Writing and Low-Temperature Characterization of Oxide Nanostructures
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Area of Science:

  • Inorganic Chemistry
  • Materials Science
  • Spectroscopy

Background:

  • Lanthanide (Ln) oxide clusters and molecules offer insights into bulk material electronic structures due to similarities in Ln 4f subshell occupancy.
  • Understanding these systems is crucial for theoretical advancements in treating 4f electron behavior across the Ln series.
  • Anion photoelectron (PE) spectroscopy is a key experimental technique for probing the electronic states of these Ln species.

Purpose of the Study:

  • To review anion PE spectroscopic and computational studies on small lanthanide molecules and clusters.
  • To investigate the relationship between molecular and bulk electronic structures, particularly 4f subshell occupancy.
  • To explore unusual spectral phenomena and their underlying electronic interactions.

Main Methods:

  • Anion photoelectron (PE) spectroscopy was employed to study LnO- (Ln = Ce, Pr, Sm, Eu) diatomic molecules and polyatomic species.
  • Computational studies were performed to analyze electronic structures and interpret spectral data.
  • Comparison of spectral features with theoretical models to understand 4f occupancy and electron-electron interactions.

Main Results:

  • PE spectra of LnO- diatomics show signatures of electron detachment from a diffuse Ln 6s-like orbital, with complexity increasing with 4f occupancy.
  • Partial 4f subshell occupancy is generally conserved between molecular and bulk Ln oxides/borides, with exceptions noted for specific Sm centers.
  • Unusual spectral intensity variations in Sm-containing species were linked to strong electron-neutral interactions and electron momentum.

Conclusions:

  • Anion PE spectroscopy effectively maps electronic structures of Ln molecules and clusters, confirming largely preserved 4f occupancy compared to bulk materials.
  • Surfaces and edges of bulk materials may exhibit distinct electronic properties (e.g., low-energy Ln 6s band) compared to bulk interiors.
  • Careful computational treatment is necessary for Ln systems, especially near the middle of the Ln series, to accurately capture competing subshell occupancies.