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Related Concept Videos

Coordination Number and Geometry02:57

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
Crystal Field Theory - Octahedral Complexes02:58

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...
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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,...
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as annulenes. In...
Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).

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Updated: May 9, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

2,2'-Bipyridine compounds of group 14 elements: a density functional theory study.

Jason England1, Karl Wieghardt

  • 1Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany.

Inorganic Chemistry
|August 13, 2013
PubMed
Summary

Density functional theory calculations reveal electronic structures of group 14 compounds with 2,2'-bipyridine ligands. Silicon compounds show ligand-based reductions with a stable +IV oxidation state, while heavier elements exhibit a significant divalent state.

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Amide Coupling Reaction for the Synthesis of Bispyridine-based Ligands and Their Complexation to Platinum as Dinuclear Anticancer Agents
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

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Last Updated: May 9, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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Published on: October 12, 2019

Amide Coupling Reaction for the Synthesis of Bispyridine-based Ligands and Their Complexation to Platinum as Dinuclear Anticancer Agents
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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
11:44

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

Published on: October 18, 2018

Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • 2,2'-bipyridine (bpy) is a common ligand in coordination chemistry.
  • Group 14 elements (C, Si, Ge, Sn, Pb) exhibit diverse oxidation states and bonding characteristics.
  • Understanding electronic structures is crucial for predicting reactivity and properties.

Purpose of the Study:

  • To calculate and elucidate the molecular and electronic structures of group 14 compounds containing 2,2'-bipyridine.
  • To compare DFT-calculated structures with experimental data.
  • To investigate the electronic configurations and oxidation states of these compounds.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Geometry optimization was performed for various compound series.
  • Calculated structures were compared with experimentally determined structures.

Main Results:

  • Good to excellent agreement was observed between calculated and experimental structures.
  • For silicon compounds, one-electron reductions are ligand-based, with silicon consistently in the +IV oxidation state.
  • Heavier congeners (Ge, Sn, Pb) show an increasing significance of the divalent state, particularly in 4-coordinate species.

Conclusions:

  • The electronic structures of [Si(bpy)3]n- and [Si(bpy)2] species were clarified, confirming Si(IV) and ligand-based redox activity.
  • The study provides accurate structural and electronic descriptions for a series of group 14 bipyridine complexes.
  • The trend towards a stable divalent state in heavier group 14 elements was confirmed.