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Formal charges in ozone and the nitrate anion. In chemistry, a formal charge (F.C. or q*), in the covalent view of chemical bonding, is the hypothetical charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity.
4. If the finite network contains only cation-anion bonds, every bond can be treated as an electric capacitor (two equal and opposite charges linked by electrostatic flux). The bond network is thus equivalent to a capacitive electrical circuit with the charge on each capacitor being equivalent to the bond valence.
The formal charge of an atom is computed as the difference between the number of valence electrons that a neutral atom would have and the number of electrons that belong to it in the Lewis structure. Electrons in covalent bonds are split equally between the atoms involved in the bond.
Applied to molecular ions, this algorithm considers the actual location of the formal (ionic) charge, as drawn in the Lewis structure. As an example, summing bond orders in the ammonium cation yields −4 at the nitrogen of formal charge +1, with the two numbers adding to the oxidation state of −3:
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
For a high-oxidation-state metal center with a +4 charge or greater it is understood that the true charge separation is much smaller. But referring to the formal oxidation state and d electron count can still be useful when trying to understand the chemistry.
In a regium bond interaction, electron donors participate in a charge transfer to the metal species. [9] Results of this analysis are shown in the following figures and tables. Resonance Hybrid Structures (ωI, ωII) of P:M–X↔P–M:X and O:M–X↔O–M:X For Phosphine Oxide (H3PO), Trans-phosphinuous Acid (T-PH2OH) and Cis-phosphinuous ...
In chemistry, electron counting is a formalism for assigning a number of valence electrons to individual atoms in a molecule. It is used for classifying compounds and for explaining or predicting their electronic structure and bonding. [1]