Hückel molecular orbital theory

E1010197

molecular orbital theory quantum mechanical method semi-empirical method theoretical chemistry model

Hückel molecular orbital theory is a simple quantum mechanical method used to describe and predict the electronic structure, energies, and aromaticity of planar conjugated π-electron systems in organic molecules.

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Observed surface forms (2)

Surface form	Occurrences
Hückel molecular orbital method	1
Hückel theory	1

Statements (49)

Predicate	Object
instanceOf	molecular orbital theory ⓘ quantum mechanical method ⓘ semi-empirical method ⓘ theoretical chemistry model ⓘ
appliedTo	annulenes ⓘ benzene ⓘ butadiene ⓘ cyclobutadiene ⓘ
appliesTo	aromatic compounds ⓘ conjugated hydrocarbons ⓘ planar conjugated π-electron systems ⓘ
associatedWith	Hückel 4n+2 rule NERFINISHED ⓘ
assumes	constant Coulomb integrals for all carbon atoms ⓘ constant resonance integrals between bonded carbons ⓘ planar molecular geometry ⓘ separation of π and σ systems ⓘ zero overlap between atomic orbitals ⓘ
category	semi-empirical quantum chemistry method ⓘ
developedBy	Erich Hückel NERFINISHED ⓘ
developedIn	1930s ⓘ
explains	4n+2 rule for aromaticity ⓘ
field	computational chemistry ⓘ physical organic chemistry ⓘ quantum chemistry ⓘ
focusesOn	π electrons ⓘ
inspired	Pariser–Parr–Pople method NERFINISHED ⓘ extended Hückel theory NERFINISHED ⓘ
introduces	Coulomb integral α NERFINISHED ⓘ resonance integral β ⓘ
limitation	neglect of electron correlation beyond simple MO picture ⓘ restricted to planar, conjugated π systems ⓘ
namedAfter	Erich Hückel NERFINISHED ⓘ
neglects	σ electrons ⓘ
parameterizes	Coulomb integrals as α ⓘ nearest-neighbor resonance integrals as β ⓘ
predicts	aromaticity ⓘ bond orders ⓘ molecular orbital energies ⓘ π-electron densities ⓘ π-electron distributions ⓘ
relatedTo	tight-binding approximation ⓘ
simplifies	Schrödinger equation for π electrons ⓘ
usedFor	predicting relative stabilities of conjugated systems ⓘ qualitative description of π systems ⓘ rationalizing UV–visible spectra trends ⓘ teaching molecular orbital concepts ⓘ
uses	Hückel matrix NERFINISHED ⓘ linear combination of atomic orbitals ⓘ secular determinant ⓘ

Referenced by (3)

Full triples — surface form annotated when it differs from this entity's canonical label.

Woodward–Hoffmann rules → relatedTo → Hückel molecular orbital theory ⓘ

Extended Hückel method → basedOn → Hückel molecular orbital theory ⓘ

this entity surface form: Hückel molecular orbital method

Extended Hückel method → relatedTo → Hückel molecular orbital theory ⓘ

this entity surface form: Hückel theory