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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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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Fischer Projections

Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines. While...
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Overview of VSEPR Theory
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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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.
CFT focuses on...
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Related Experiment Video

Updated: May 12, 2026

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
09:35

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units

Published on: September 18, 2016

Program fullerene: a software package for constructing and analyzing structures of regular fullerenes.

Peter Schwerdtfeger1, Lukas Wirz, James Avery

  • 1Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, Auckland 0745, New Zealand. p.a.schwerdtfeger@massey.ac.nz

Journal of Computational Chemistry
|April 6, 2013
PubMed
Summary
This summary is machine-generated.

Fullerene (Version 4.4) is an open-source program for generating fullerene isomers and analyzing their properties. It aids in creating 3D molecular geometries and performing transformations for further research.

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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Graph Theory

Background:

  • Fullerenes are allotropes of carbon with unique cage-like structures.
  • Accurate modeling and analysis of fullerenes are crucial for understanding their properties.
  • Existing tools may lack comprehensive features for fullerene generation and analysis.

Purpose of the Study:

  • To introduce Fullerene (Version 4.4), a versatile open-source software.
  • To provide tools for generating fullerene isomers and calculating properties.
  • To facilitate topological and graph theoretical analysis of fullerene structures.

Main Methods:

  • The program generates symmetric planar drawings of fullerene graphs.
  • It performs force-field optimization for accurate 3D molecular geometries.
  • Includes various fullerene-to-fullerene transformations (e.g., Goldberg-Coxeter, Stone-Wales).

Main Results:

  • Fullerene (Version 4.4) can generate any fullerene isomer.
  • It enables topological and graph theoretical analysis.
  • Calculates physical and chemical properties, providing a basis for quantum treatments.

Conclusions:

  • Fullerene (Version 4.4) is a valuable, general-purpose tool for fullerene research.
  • Its comprehensive features support detailed structural and property analysis.
  • The software is easily installable on Linux/UNIX systems.