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Lone pairs (shown as pairs of dots) in the Lewis structure of hydroxide. In science, a lone pair refers to a pair of valence electrons that are not shared with another atom in a covalent bond [1] and is sometimes called an unshared pair or non-bonding pair. Lone pairs are found in the outermost electron shell of atoms.
In chemistry, ligand close packing theory (LCP theory), sometimes called the ligand close packing model describes how ligand – ligand repulsions affect the geometry around a central atom. [1] It has been developed by R. J. Gillespie and others from 1997 onwards [ 2 ] and is said to sit alongside VSEPR [ 1 ] which was originally developed by R ...
The lone pairs on transition metal atoms are usually stereochemically inactive, meaning that their presence does not change the molecular geometry. For example, the hexaaquo complexes M(H 2 O) 6 are all octahedral for M = V 3+ , Mn 3+ , Co 3+ , Ni 2+ and Zn 2+ , despite the fact that the electronic configurations of the central metal ion are d ...
This is equal to the number of electrons in its valence shell if all the valence shell electrons are used for bonding. If they are not, the remainder will form non-bonding electron pairs, usually known as lone pairs. The valence of a bond, S, is defined as the number of electron pairs forming the bond. In general this is not an integral number.
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 ...
In fully delocalized canonical molecular orbital theory, it is often the case that none of the molecular orbitals of a molecule are strictly non-bonding in nature. However, in the context of localized molecular orbitals, the concept of a filled, non-bonding orbital tends to correspond to electrons described in Lewis structure terms as "lone pairs."
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.
For example, an imido ligand in the ionic form has three lone pairs. One lone pair is used as a sigma X donor, the other two lone pairs are available as L-type pi donors. If both lone pairs are used in pi bonds then the M−N−R geometry is linear. However, if one or both these lone pairs is nonbonding then the M−N−R bond is bent and the ...