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Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent. Molecular orbital theory is used to interpret ultraviolet–visible spectroscopy (UV–VIS). Changes to the electronic structure of molecules can be ...
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 diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular.
This gives the potential at locations on a particular surface, most commonly a surface of electron density corresponding to overall molecular size. [72] Local ionization potential map – Is defined as the sum over orbital electron densities, ρi(r) times absolute orbital energies, ∈i, and divided by the total electron density, ρ(r). The ...
The symmetry properties of molecular orbitals means that delocalization is an inherent feature of molecular orbital theory and makes it fundamentally different from (and complementary to) valence bond theory, in which bonds are viewed as localized electron pairs, with allowance for resonance to account for delocalization.
The activation strain model was originally proposed and has been extensively developed by Bickelhaupt and coworkers. [4] This model breaks the potential energy curve as a function of reaction coordinate, ζ, of a reaction into 2 components as shown in equation 1: the energy due to straining the original reactant molecules (∆E strain) and the energy due to interaction between reactant ...
3, X = F, Br, Cl, I) via a molecular orbital (MO) description, building on the concept of the "half-bond" introduced by Rundle in 1947. [ 4 ] [ 5 ] In this model, two of the four electrons occupy an all in-phase bonding MO, while the other two occupy a non-bonding MO, leading to an overall bond order of 0.5 between adjacent atoms (see Molecular ...
To account for phenomena like aromaticity, this simple model of bonding is supplemented by semi-quantitative results from Hückel molecular orbital theory. However, the understanding of stereoelectronic effects requires the analysis of interactions between donor and acceptor orbitals between two molecules or different regions within the same ...