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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...

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...

Complexation Equilibria: Factors Influencing Stability of Complexes

Complexation Equilibria: Factors Influencing Stability of Complexes

In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...

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 the dxy,...

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Related Experiment Video

Updated: May 17, 2026

Facet-to-facet Linking of Shape-anisotropic Colloidal Cadmium Chalcogenide Nanostructures

Facet-to-facet Linking of Shape-anisotropic Colloidal Cadmium Chalcogenide Nanostructures

Published on: August 10, 2017

Two-dimensional CdSe nanosheets and their interaction with stabilizing ligands.

Xiao-Dong Wen¹, Roald Hoffmann, N W Ashcroft

¹Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, NY 14853-1301, USA.

Advanced Materials (Deerfield Beach, Fla.)

|October 12, 2012

Summary

This summary is machine-generated.

This study theoretically explores two-dimensional cadmium selenide (CdSe) nanosheets, revealing how ligands influence their stability and structure. The findings differ from analogous graphane materials.

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Seeded Synthesis of CdSe/CdS Rod and Tetrapod Nanocrystals

Published on: December 11, 2013

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Last Updated: May 17, 2026

Facet-to-facet Linking of Shape-anisotropic Colloidal Cadmium Chalcogenide Nanostructures

Facet-to-facet Linking of Shape-anisotropic Colloidal Cadmium Chalcogenide Nanostructures

Published on: August 10, 2017

Synthesis of Ligand-free CdS Nanoparticles within a Sulfur Copolymer Matrix

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Published on: May 1, 2016

Seeded Synthesis of CdSe/CdS Rod and Tetrapod Nanocrystals

Seeded Synthesis of CdSe/CdS Rod and Tetrapod Nanocrystals

Published on: December 11, 2013

Area of Science:

Materials Science
Computational Chemistry
Nanotechnology

Background:

Two-dimensional (2D) materials offer unique electronic and mechanical properties.
Cadmium selenide (CdSe) is a semiconductor with potential applications in optoelectronics.
Understanding the stability and structural nuances of 2D nanosheets is crucial for their practical use.

Purpose of the Study:

To theoretically investigate the structural and electronic properties of single-layer CdSe nanosheets.
To elucidate the role of coordinating ligands in stabilizing these 2D CdSe structures.
To compare the stability and characteristics of ligand-functionalized CdSe nanosheets with pristine sheets and graphane analogs.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
The study focused on four isomeric CdSe single sheets bonded to hydrogen atoms (CdSeH2).
Four similar CdSe sheets with ammonia (NH3) coordinated to cadmium (Cd) atoms were also analyzed.

Main Results:

The functionalized CdSe nanosheets exhibit significant corrugation, deviating from pristine sheets.
The stability order of these corrugated CdSe structures differs from that of their graphane counterparts.
Ligand coordination plays a critical role in determining the structural integrity and stability of CdSe nanosheets.

Conclusions:

The theoretical exploration provides insights into the stability of functionalized 2D CdSe nanosheets.
Ligand choice significantly impacts the structural and stability properties of CdSe nanosheets.
These findings offer a basis for designing and synthesizing novel 2D CdSe-based materials.