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Valence Bond Theory

Valence Bond Theory

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...

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

Colors and Magnetism

Colors and Magnetism

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...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral 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...

Unit Cells

Unit Cells

A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...

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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

Mixed-spin [2 × 2] Fe4 grid complex optimized for quantum cellular automata.

Benjamin Schneider¹, Serhiy Demeshko, Sven Neudeck

¹Institut für Anorganische Chemie , Georg-August-Universität Göttingen , Tammannstrasse 4, 37077 Göttingen, Germany.

Inorganic Chemistry

|October 26, 2013

Summary

This summary is machine-generated.

A new iron grid complex with a methyl substituent exhibits a stable [high-spin-low-spin-high-spin-low-spin] configuration, enhancing its potential for molecular computing applications.

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Area of Science:

Coordination Chemistry
Supramolecular Chemistry
Materials Science

Background:

Synthesis of novel pyrazolate-bridged proligands for metal-organic frameworks.
Investigation of spin-crossover phenomena in iron(II) complexes.

Purpose of the Study:

Synthesize and characterize a new methyl-substituted pyrazolate-bridged proligand, (Me)LH.
Explore the spin states and electronic properties of the resulting Fe(II)4 grid complex, [(Me)L4Fe(II)4](BF4)4.
Evaluate the potential of this complex as a component for quantum cellular automata.

Main Methods:

Single-crystal X-ray diffraction for structural elucidation.
SQUID magnetometry and (57)Fe Mössbauer spectroscopy for spin state analysis.
Cyclic voltammetry to study redox properties.

Main Results:

The Fe(II)4 grid complex [(Me)L4Fe(II)4](BF4)4 was synthesized and structurally characterized.
A persistent [high-spin-low-spin-high-spin-low-spin] configuration was observed in the solid state from 7 to 250 K.
The methyl substituent enhanced the ligand field, leading to a higher low-spin fraction compared to the unsubstituted congener.
Stable di-mixed-valence species [(Me)L4Fe(II)2Fe(III)2](6+) were identified through cyclic voltammetry.

Conclusions:

The methyl substituent significantly influences the spin state distribution in the iron grid complex.
The observed spin and redox configurations are promising for developing molecular components for quantum cellular automata.