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Theory. Fukui realized that a good approximation for reactivity could be found by looking at the frontier orbitals (HOMO/LUMO). This was based on three main observations of molecular orbital theory as two molecules interact: The occupied orbitals of different molecules repel each other. Positive charges of one molecule attract the negative ...
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. The MOT explains the paramagnetic nature of O 2, which VSEPR theory cannot explain. In molecular orbital theory, electrons in a molecule are not assigned ...
A diatomic molecular orbital diagram is used to understand the bonding of a diatomic molecule. MO diagrams can be used to deduce magnetic properties of a molecule and how they change with ionization. They also give insight to the bond order of the molecule, how many bonds are shared between the two atoms.
In chemistry, a molecular orbital (/ ɒrbədl /) 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.
Bonding molecular orbital. In theoretical chemistry, the bonding orbital is used in molecular orbital (MO) theory to describe the attractive interactions between the atomic orbitals of two or more atoms in a molecule. In MO theory, electrons are portrayed to move in waves. [1] When more than one of these waves come close together, the in-phase ...
Isolobal principle. 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] Roald Hoffmann described molecular fragments as isolobal "if the ...
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
The assumption that a covalent bond is a linear combination of atomic orbitals of just the two bonding atoms is an approximation (see molecular orbital theory), but valence bond theory is accurate enough that it has had and continues to have a major impact on how bonding is understood. [1]