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Bent's rule can be extended to rationalize the hybridization of nonbonding orbitals as well. On the one hand, a lone pair (an occupied nonbonding orbital) can be thought of as the limiting case of an electropositive substituent, with electron density completely polarized towards the central atom.
In chemistry, orbital hybridisation (or hybridization) is the concept of mixing atomic orbitals to form new hybrid orbitals (with different energies, shapes, etc., than the component atomic orbitals) suitable for the pairing of electrons to form chemical bonds in valence bond theory.
In chemistry, isovalent or second order hybridization is an extension of orbital hybridization, the mixing of atomic orbitals into hybrid orbitals which can form chemical bonds, to include fractional numbers of atomic orbitals of each type (s, p, d). It allows for a quantitative depiction of bond formation when the molecular geometry deviates ...
Isovalent hybridization is used to explain bond angles of those molecules that is inconsistent with the generalized simple sp, sp 2 and sp 3 hybridization. For molecules containing lone pairs, the true hybridization of these molecules depends on the amount of s and p characters of the central atom which is related to its electronegativity.
In a tetrahedral molecular geometry, a central atom is located at the center with four substituents that are located at the corners of a tetrahedron.The bond angles are arccos(− 1 / 3 ) = 109.4712206...° ≈ 109.5° when all four substituents are the same, as in methane (CH 4) [1] [2] as well as its heavier analogues.
According to this formula, the O–H bonds are considered to be constructed from O bonding orbitals of ~sp 4.0 hybridization (~80% p character, ~20% s character), which leaves behind O lone pairs orbitals of ~sp 2.3 hybridization (~70% p character, ~30% s character).
The "AXE method" of electron counting is commonly used when applying the VSEPR theory. The electron pairs around a central atom are represented by a formula AX m E n, where A represents the central atom and always has an implied subscript one.
The hybrid approach to constructing density functional approximations was introduced by Axel Becke in 1993. [1] Hybridization with Hartree–Fock (HF) exchange (also called exact exchange) provides a simple scheme for improving the calculation of many molecular properties, such as atomization energies, bond lengths and vibration frequencies, which tend to be poorly described with simple "ab ...