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Related Concept Videos

Ionic Bonds00:42

Ionic Bonds

When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.Opposing Charges Hold Ions Together in Ionic CompoundsIonic bonds are reversible electrostatic interactions between ions with...
Ionic Compounds: Formulas and Nomenclature03:34

Ionic Compounds: Formulas and Nomenclature

An element composed of atoms that readily lose electrons (a metal) can react with an element composed of atoms that readily gain electrons (a nonmetal) to produce ions through complete electron transfer. The compound formed by this transfer is stabilized by the electrostatic attractions (ionic bonds) between the oppositely charged ions.
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Colors and Magnetism03:02

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 eye.
Ionic Bonds00:42

Ionic Bonds

When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.Opposing Charges Hold Ions Together in Ionic CompoundsIonic bonds are reversible electrostatic interactions between ions with...

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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
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The ferrocene--lithium cation complex in the gas phase.

A Irigoras1, J M Mercero, I Silanes

  • 1Kimika Fakultatea, Euskal Herriko Unibertsitatea, P. K. 1072, 20080 Donostia, Euskadi, Spain.

Journal of the American Chemical Society
|July 18, 2001
PubMed
Summary

Researchers studied ferrocene-lithium cation complexes using density functional theory. They identified two stable isomers, one with Li+ on-top and another metal-bound, revealing insights into ferrocene

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Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Ferrocene is a key organometallic compound with unique electronic properties.
  • Understanding metal cation interactions with ferrocene is crucial for catalysis and materials science.
  • Gas-phase ion complex studies provide fundamental insights into bonding and reactivity.

Purpose of the Study:

  • To investigate the stable isomers of the ferrocene-lithium cation complex.
  • To determine the relative stability and binding energies of different isomers.
  • To characterize the structural and electronic features of these complexes.

Main Methods:

  • Hybrid density functional theory (DFT) was employed for electronic structure calculations.
  • The chosen DFT method was validated against known data for protonated ferrocene.
  • Potential energy surfaces were analyzed to identify stable isomers and transition states.

Main Results:

  • Two stable isomers of the ferrocene-lithium cation complex were identified, separated by a 25.6 kcal/mol energy barrier.
  • The most stable isomer features the Li+ cation positioned on-top of a cyclopentadienyl ring.
  • A less stable isomer exhibits Li+ binding to the central iron atom, forming a 'planetary system' with accessible orbits.

Conclusions:

  • The DFT method used is reliable for studying ferrocene-lithium cation complexes.
  • The study elucidates the preferred binding sites and relative stabilities of Li+ in ferrocene.
  • Gas-phase lithium cation basicity values were determined for both isomers.