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The image depicts a graphical abstract for a scientific article from the "Journal of the Brazilian Chemical Society". The focus is on a complex molecular structure, which is presumably a mononuclear lanthanide-based compound, as indicated by the text in the image. The molecule at the center has a green-colored lanthanide ion, surrounded by oxygen (red), nitrogen (blue), and carbon (gray) atoms, likely arranged to show the ligand environment around the metal ion. Hydrogen atoms may be represented by small white spheres. Radiating outward from the central molecule are stylized blue and white light waves, suggesting the photoluminescent properties of the compound. The background is dark with a spotlight effect on the molecule, emphasizing its significance. Below the image, the article title reads "Photoluminescent and Magnetic Properties of Mononuclear Lanthanide-Based Compounds Containing the Zwitterionic Form of 4-Picolinic Acid as a Ligand." The authors' names are listed below the title, indicating a collaborative research work. The article reference notes that it is from volume 35, number 4, for the year 2024, and has the identifier e-20230160. The image serves as a visual abstract for the research paper, designed to capture the essence of the study's findings—namely, the unique properties of a particular lanthanide complex, which includes both photoluminescence and magnetic characteristics. The ligand mentioned, the zwitterionic form of 4-picolinic acid, suggests a particular interest in the chemical behavior and applications of this compound. The molecular geometry and the artistic depiction of light waves are meant to visually communicate the scientific content of the article to the reader.
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Our paper was selected as the cover for this issue of the Journal of the Brazilian Chemical Society

This work, published by the Journal of the Brazilian Chemical Society, delves into the luminescent…

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Posted in Notekeeping ORCA

Plotting molecular electrostatic potential surfaces (MEPS) with ORCA

The orca_vpot program calculates the electrostatic potential for a set of points provided by the user. But it can be boring or hard. here is how you can do it.

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Posted in Notekeeping ORCA

Non-Interactive plotting using orca_plot

ORCA provides a convenient way to plot orbitals and densities in the form of a small binary called orca_plot. Here is how to use it more conveniently.

0 780  0 Comment on How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?
Posted in Notekeeping Quantum Mechanics

How can Spin-Orbit-Coupling allow interactions between states with different multiplicities?

Here’s a longer sketch of what Paul’s comment is describing. In the absence of spin–orbit…

0 533  0 Comment on Why is manganese(II) colored although the transition should be spin-forbidden?
Posted in Notekeeping Quantum Mechanics

Why is manganese(II) colored although the transition should be spin-forbidden?

Selection rules The intensity of the transition from a state to a state is governed…

0 551  0 Comment on Dynamic versus static electronic correlation
Posted in Notekeeping Quantum Mechanics

Dynamic versus static electronic correlation

In quantum chemistry, when a nomenclature in which one distinguishes between “static” and “dynamic” correlation…

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The spin 1/2

Particles with spin 1/2, like the electron, must perform two 360° rotations to return to…