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Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking ...
By 1950, molecular orbitals were completely defined as eigenfunctions (wave functions) of the self-consistent field Hamiltonian and it was at this point that molecular orbital theory became fully rigorous and consistent. [14] This rigorous approach is known as the Hartree–Fock method for molecules although it had its origins in calculations ...
A cycloaddition is a reaction that simultaneously forms at least two new bonds, and in doing so, converts two or more open-chain molecules into rings. [3] The transition states for these reactions typically involve the electrons of the molecules moving in continuous rings, making it a pericyclic reaction.
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 ...
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 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.
In organic chemistry, umpolung (German: [ˈʔʊmˌpoːlʊŋ]) or polarity inversion is the chemical modification of a functional group with the aim of the reversal of polarity of that group. [ 1 ] [ 2 ] This modification allows secondary reactions of this functional group that would otherwise not be possible. [ 3 ]
In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
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