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The bond valence method or mean method (or bond valence sum) (not to be mistaken for the valence bond theory in quantum chemistry) is a popular method in coordination chemistry to estimate the oxidation states of atoms. It is derived from the bond valence model, which is a simple yet robust model for validating chemical structures with ...
A valence bond structure resembles a Lewis structure, but when a molecule cannot be fully represented by a single Lewis structure, multiple valence bond structures are used. Each of these VB structures represents a specific Lewis structure. This combination of valence bond structures is the main point of resonance theory.
Thus, each sulfur atom is hexavalent or has valence 6, but has oxidation state +5. In the dioxygen molecule O 2, each oxygen atom has 2 valence bonds and so is divalent (valence 2), but has oxidation state 0. In acetylene H−C≡C−H, each carbon atom has 4 valence bonds (1 single bond with hydrogen atom and a triple bond with the other ...
One of Pauling's examples is olivine, M 2 SiO 4, where M is a mixture of Mg 2+ at some sites and Fe 2+ at others. The structure contains distinct SiO 4 tetrahedra which do not share any oxygens (at corners, edges or faces) with each other. The lower-valence Mg 2+ and Fe 2+ cations are surrounded by polyhedra which do share oxygens.
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]
However, VB calculations using a double-zeta D95 basis set indicate that the predominant resonance structures are the structure with all three lone pairs on the nitrogen (labeled 1 below) and the six resonance structures with one double bond between boron and nitrogen (labeled 2 below). The relative weights of the two structures are 0.17 and 0. ...
Valence bond (VB) computer programs for modern valence bond calculations:-CRUNCH, by Gordon A. Gallup and his group. [1] GAMESS (UK), includes calculation of VB wave functions by the TURTLE code, due to J.H. van Lenthe. [2] GAMESS (US), has links to interface VB2000, and XMVB.
When counting electrons for each cluster, the number of valence electrons is enumerated. For each transition metal present, 10 electrons are subtracted from the total electron count. For example, in Rh 6 (CO) 16 the total number of electrons would be 6 × 9 + 16 × 2 − 6 × 10 = 86 – 60 = 26.