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Molecular orbital diagram of NO. Nitric oxide is a heteronuclear molecule that exhibits mixing. The construction of its MO diagram is the same as for the homonuclear molecules. It has a bond order of 2.5 and is a paramagnetic molecule. The energy differences of the 2s orbitals are different enough that each produces its own non-bonding σ orbitals.
In chemistry, a molecular orbital (/ ɒr b ə d l /) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region.
Diagram of the HOMO and LUMO of a molecule. Each circle represents an electron in an orbital; when light of a high enough frequency is absorbed by an electron in the HOMO, it jumps to the LUMO. 3D model of the highest occupied molecular orbital in CO 2 3D model of the lowest unoccupied molecular orbital in CO 2
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.
Möbius–Hückel correlation diagram; two modes of butadiene to cyclobutene conversion. It has been noted that for every degeneracy along a reaction coordinate there is a molecular orbital crossing. [4] Thus for the butadiene to cyclobutene conversion, the two Möbius (here conrotatory) and Hückel (here disrotatory) modes are shown in Figure 5.
In organometallic chemistry, the isolobal principle (more formally known as the isolobal analogy) is a strategy used to relate the structure of organic and inorganic molecular fragments in order to predict bonding properties of organometallic compounds. [1]
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 ...
[1] Though widely criticized at the time, he later shared the Nobel Prize in Chemistry with Roald Hoffmann for his work on reaction mechanisms. Hoffman's work focused on creating a set of four pericyclic reactions in organic chemistry, based on orbital symmetry, which he coauthored with Robert Burns Woodward , entitled "The Conservation of ...
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