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Related Concept Videos

Coordination Compounds and Nomenclature02:54

Coordination Compounds and Nomenclature

In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
Valence Bond Theory02:42

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...
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...
Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...

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Related Experiment Video

Updated: May 8, 2026

U2O5 Film Preparation via UO2 Deposition by Direct Current Sputtering and Successive Oxidation and Reduction with Atomic Oxygen and Atomic Hydrogen
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U2O5 Film Preparation via UO2 Deposition by Direct Current Sputtering and Successive Oxidation and Reduction with Atomic Oxygen and Atomic Hydrogen

Published on: February 21, 2019

Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes.

Samuel O Odoh1, Niranjan Govind, Georg Schreckenbach

  • 1Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory , Richland, Washington 99352, United States.

Inorganic Chemistry
|September 13, 2013
PubMed
Summary

This study explores uranyl complexes, revealing that cation-cation interactions (CCIs) can stabilize structures. The bonding and stability of these uranyl complexes depend on the number of hydroxide ligands and symmetry.

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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
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U2O5 Film Preparation via UO2 Deposition by Direct Current Sputtering and Successive Oxidation and Reduction with Atomic Oxygen and Atomic Hydrogen
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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
10:51

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Quantum Chemistry

Background:

  • Uranyl complexes are crucial in nuclear fuel cycles and environmental remediation.
  • Understanding the structural and bonding properties of uranyl complexes is essential for predicting their behavior.
  • Cation-cation interactions (CCIs) between uranyl groups are increasingly recognized but their influence on stability is not fully understood.

Purpose of the Study:

  • To investigate the structures and bonding of gas-phase [(UO2)2(OH)n](4-n) (n = 2-6) complexes.
  • To determine the energetic stability of structures featuring cation-cation interactions (CCIs) compared to conventional structures.
  • To elucidate the factors governing the observed stability trends in these uranyl complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • High-level ab initio methods including MP2 and CCSD(T).
  • Calculation of Infrared (IR) vibrational frequencies to identify structural signatures.

Main Results:

  • Structures with CCIs are energetically less favorable for n=2, 4, 6 compared to μ2-dihydroxo structures.
  • CCI structures are energetically competitive (degenerate or lower in energy) for n=3 and n=5.
  • The stability trend is linked to the symmetry-driven balance of coordination numbers and effective atomic charges on uranium centers.

Conclusions:

  • The stability of uranyl complexes with CCIs is highly dependent on the number of hydroxide ligands and molecular symmetry.
  • Symmetry plays a critical role in optimizing the electronic structure and stability of these complexes.
  • Calculated IR frequencies can serve as experimental probes to distinguish between different structural motifs and confirm the presence of CCIs.