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Molecular orbital diagram of dinitrogen. With nitrogen, we see the two molecular orbitals mixing and the energy repulsion. This is the reasoning for the rearrangement from a more familiar diagram. The σ from the 2p is more non-bonding due to mixing, and same with the 2s σ. This also causes a large jump in energy in the 2p σ* orbital.
Chemist Linus Pauling first developed the hybridisation theory in 1931 to explain the structure of simple molecules such as methane (CH 4) using atomic orbitals. [2] Pauling pointed out that a carbon atom forms four bonds by using one s and three p orbitals, so that "it might be inferred" that a carbon atom would form three bonds at right angles (using p orbitals) and a fourth weaker bond ...
Mixing these two orbitals affords two new sets of orbitals as shown in the right boxed in red. Significant mixing of these two orbitals results in both energy changes and changes in the shape of the molecular orbital. [4] There's now significant sp hybridization characterization that is previously not present in the simple MO diagram.
Within a particular representation, the symmetry-adapted atomic orbitals mix more if their atomic energy levels are closer. The general procedure for constructing a molecular orbital diagram for a reasonably simple molecule can be summarized as follows: 1. Assign a point group to the molecule. 2. Look up the shapes of the SALCs. 3.
In the case of water, with its 104.5° HOH angle, the OH bonding orbitals are constructed from O(~sp 4.0) orbitals (~20% s, ~80% p), while the lone pairs consist of O(~sp 2.3) orbitals (~30% s, ~70% p). As discussed in the justification above, the lone pairs behave as very electropositive substituents and have excess s character.
[6] [7] For example, in CH 4, the four electrons from the 1s orbitals of the hydrogen atoms and the valence electrons from the carbon atom (2 in s and 2 in p) occupy the bonding molecular orbitals, σ and π. [6] The delocalized MOs of the carbon atom in the molecule of methane can then be localized to give four sp 3 hybrid orbitals.
The d xy, d xz and d yz orbitals remain non-bonding orbitals. Some weak bonding (and anti-bonding) interactions with the s and p orbitals of the metal also occur, to make a total of 6 bonding (and 6 anti-bonding) molecular orbitals [7] Ligand-Field scheme summarizing σ-bonding in the octahedral complex [Ti(H 2 O) 6] 3+.
The molecular orbital diagram for the final state describes the electronic nature of the molecule in an excited state. Although in MO theory some molecular orbitals may hold electrons that are more localized between specific pairs of molecular atoms, other orbitals may hold