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In chemistry, delocalized electrons are electrons in a molecule, ion or solid metal that are not associated with a single atom or a covalent bond. [1] The term delocalization is general and can have slightly different meanings in different fields: In organic chemistry, it refers to resonance in conjugated systems and aromatic compounds.
Delocalized molecular wavefunctions over the entire volume: Transition between localized sites via tunnelling (electrons) or overcoming potential barriers (ions) Inter-site distance: Bond length (less than 1 nm) Typically more than 1 nm Mean free path: Larger than the inter-site distance: Inter-site distance Mobility
Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over an entire molecule and have the symmetry of the molecule. Localized orbitals may then be found as linear combinations of the delocalized orbitals, given by an appropriate unitary transformation.
Cinnamaldehyde is a naturally-occurring compound that has a conjugated system penta-1,3-diene is a molecule with a conjugated system Diazomethane conjugated pi-system. In theoretical chemistry, a conjugated system is a system of connected p-orbitals with delocalized electrons in a molecule, which in general lowers the overall energy of the molecule and increases stability.
Oxidation state is an important index to evaluate the charge distribution within molecules. [2] The most common definition of oxidation state was established by IUPAC, [3] which let the atom with higher electronegativity takes all the bonding electrons and calculated the difference between the number of electrons and protons around each atom to assign the oxidation states.
In reality, the dangling bond unbound orbital is better described by having more than half of the dangling bond wave function localized on the silicon nucleus, [2] with delocalized electron density around the three bonding orbitals, comparable to a p-orbital with more electron density localized on the silicon nucleus. The three remaining bonds ...
Complete acetylene (H–C≡C–H) molecular orbital set. The left column shows MO's which are occupied in the ground state, with the lowest-energy orbital at the top. The white and grey line visible in some MO's is the molecular axis passing through the nuclei.
The presence of such bands allows electrons in metals to behave as if they were free or delocalized electrons. These electrons are not associated with specific atoms, so when an electric field is applied, they are free to move like a gas (called Fermi gas) [137] through the material much like free electrons.