Hückel molecular orbital method
GPTKB entity
Statements (33)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry method
|
| gptkbp:alsoKnownAs |
gptkb:Hückel_method
|
| gptkbp:appliesTo |
planar conjugated systems
|
| gptkbp:assumes |
only nearest-neighbor π interactions
overlap integral is zero (S=0) π and σ electrons are separable |
| gptkbp:basisFor |
linear combination of atomic orbitals
|
| gptkbp:category |
semi-empirical quantum chemistry method
|
| gptkbp:computes |
energy levels of benzene
energy levels of butadiene energy levels of cyclobutadiene |
| gptkbp:developedBy |
1930s
|
| gptkbp:form |
secular determinant
|
| https://www.w3.org/2000/01/rdf-schema#label |
Hückel molecular orbital method
|
| gptkbp:ignores |
electron-electron repulsion
|
| gptkbp:influenced |
molecular orbital theory
|
| gptkbp:namedAfter |
gptkb:Erich_Hückel
|
| gptkbp:parameter |
Coulomb integral (α)
resonance integral (β) |
| gptkbp:predicts |
aromaticity
bond order charge density molecular orbital energies |
| gptkbp:reduces |
Schrödinger equation for π systems
|
| gptkbp:relatedTo |
gptkb:Hückel's_rule
tight binding model Frost circle |
| gptkbp:usedFor |
analyzing conjugated hydrocarbons
calculating π-electron energies |
| gptkbp:usedIn |
organic chemistry
theoretical chemistry |
| gptkbp:bfsParent |
gptkb:Hückel_method
|
| gptkbp:bfsLayer |
6
|