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Thus, the number of electrons in lone pairs plus the number of electrons in bonds equals the number of valence electrons around an atom. Lone pair is a concept used in valence shell electron pair repulsion theory (VSEPR theory) which explains the shapes of molecules. They are also referred to in the chemistry of Lewis acids and bases. However ...
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 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, sulfur hexafluoride (SF 6) is an octahedral molecule. Trigonal pyramidal : A trigonal pyramidal molecule has a pyramid-like shape with a triangular base. Unlike the linear and trigonal planar shapes but similar to the tetrahedral orientation, pyramidal shapes require three dimensions in order to fully separate the electrons.
AX 2 E 1 molecules, such as SnCl 2, have only one lone pair and the central angle about 120° (the centre and two vertices of an equilateral triangle). They have three sp 2 orbitals. There exist also sd-hybridised AX 2 compounds of transition metals without lone pairs: they have the central angle about 90° and are also classified as bent.
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 ...
An example of a non-similar one is the non-bonding orbital of the allyl anion, whose electron density is concentrated on the first and third carbon atoms. [ 1 ] 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.
[13]: 542 The Kepert model ignores all lone pairs on transition metal atoms, so that the geometry around all such atoms corresponds to the VSEPR geometry for AX n with 0 lone pairs E. [15] [13]: 542 This is often written ML n, where M = metal and L = ligand. The Kepert model predicts the following geometries for coordination numbers of 2 through 9: