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When creating the molecular orbitals from the p orbitals, the three atomic orbitals split into three molecular orbitals, a singly degenerate σ and a doubly degenerate π orbital. Another property we can observe by examining molecular orbital diagrams is the magnetic property of diamagnetic or paramagnetic. If all the electrons are paired ...
The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
Molecular orbital diagram of He 2. Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has ...
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 .
An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, n atomic orbitals combine to form n molecular orbitals, which can be numbered i = 1 to n and which may not all be the same. The expression (linear expansion) for the i th molecular orbital would be:
The MO diagram for dihydrogen. In the classic example of the H 2 MO, the two separate H atoms have identical atomic orbitals. When creating the molecule dihydrogen, the individual valence orbitals, 1s, either: merge in phase to get bonding orbitals, where the electron density is in between the nuclei of the atoms; or, merge out of phase to get antibonding orbitals, where the electron density ...
Representative d-orbital splitting diagrams for square planar complexes featuring σ-donor (left) and σ+π-donor (right) ligands. A general d-orbital splitting diagram for square planar (D 4h) transition metal complexes can be derived from the general octahedral (O h) splitting diagram, in which the d z 2 and the d x 2 −y 2 orbitals are degenerate and higher in energy than the degenerate ...
Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.