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The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules , such as ethylene , benzene , butadiene , and pyridine .
A molecular orbital (MO) can be used to represent the regions in a molecule where an electron occupying that orbital is likely to be found. Molecular orbitals are approximate solutions to the Schrödinger equation for the electrons in the electric field of the molecule's atomic nuclei.
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. The MOT explains the paramagnetic nature of O 2, which valence bond theory cannot explain.
Formaldehyde (/ f ɔːr ˈ m æ l d ɪ h aɪ d / ⓘ for-MAL-di-hide, US also / f ə r-/ ⓘ fər-) (systematic name methanal) is an organic compound with the chemical formula CH 2 O and structure H−CHO, more precisely H 2 C=O. The compound is a pungent, colourless gas that polymerises spontaneously into paraformaldehyde.
It is common in many theoretical studies to use the extended Hückel molecular orbitals as a preliminary step to determining the molecular orbitals by a more sophisticated method such as the CNDO/2 method and ab initio quantum chemistry methods. Since the extended Hückel basis set is fixed, the monoparticle calculated wavefunctions must be ...
The p-orbitals oriented in the z-direction (p z) can overlap end-on forming a bonding (symmetrical) σ orbital and an antibonding σ* molecular orbital. In contrast to the sigma 1s MO's, the σ 2p has some non-bonding electron density at either side of the nuclei and the σ* 2p has some electron density between the nuclei.
Symmetry elements of formaldehyde. C 2 is a two-fold rotation axis. σ v and σ v ' are two non-equivalent reflection planes.. In chemistry, molecular symmetry describes the symmetry present in molecules and the classification of these molecules according to their symmetry.
To determine the energy levels, the polygon corresponding to the cyclic annulene is desired is inscribed in the circle of radius 2β and centered at α (the energy of an isolated p orbital). The y-coordinate of the vertices of the polygon are the simple Hückel theory orbital energies. For systems with Hückel topology, the vertex is positioned ...