Related Experiment Video
Updated: Jan 16, 2026
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Realizing the Magnetostructural Correlation of a Highly Anisotropic Fe(III) Porphyrin Complex through Ab Initio
Mayurika Das1, Sujit Kamilya1, Debopam Sarkar1
1Solid State and Structural Chemistry Unit, Indian Institute of Science, Sir C V Raman Road, Bangalore 560012, India.
None:
A mononuclear pentacoordinate Fe(III)-porphyrin-NCS complex has been synthesized and characterized by single-crystal X-ray diffraction analyses and magnetic, electrochemical, spectroscopic, and theoretical studies. Single-crystal X-ray diffraction studies display a planar porphyrin moiety with an axial NCS coordinated to the Fe(III) center. Electrochemical and spectroelectrochemical studies in solution depict clear changes in the system during the oxidation and reduction processes. Attempts to understand the origin of high magnetic anisotropy in the ground state, as determined by DC magnetic measurements, were undertaken by detailed CASSCF/QD-NEVPT2 calculations. Mössbauer spectroscopic analysis at different temperatures also supported this observation, which was further backed by DFT calculations depicting the magnetostructural correlation.
More Related Videos
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
09:06Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
Published on: March 24, 2019
Related Concept Videos
02:42Valence Bond Theory
03:02Colors and Magnetism
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...
02:58Crystal Field Theory - Octahedral Complexes
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...
01:31Ferromagnetism
02:34Structural Isomerism
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...