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In terms of Lewis structures, formal charge is used in the description, comparison, and assessment of likely topological and resonance structures [7] by determining the apparent electronic charge of each atom within, based upon its electron dot structure, assuming exclusive covalency or non-polar bonding.
Under the framework of valence bond theory, resonance is an extension of the idea that the bonding in a chemical species can be described by a Lewis structure. For many chemical species, a single Lewis structure, consisting of atoms obeying the octet rule, possibly bearing formal charges, and connected by bonds of positive integer order, is sufficient for describing the chemical bonding and ...
[1] [2] In simple terms, formal charge is the difference between the number of valence electrons of an atom in a neutral free state and the number assigned to that atom in a Lewis structure. When determining the best Lewis structure (or predominant resonance structure) for a molecule, the structure is chosen such that the formal charge on each ...
An optimal Lewis structure can be defined as that one with the maximum amount of electronic charge in Lewis orbitals (Lewis charge). A low amount of electronic charge in Lewis orbitals indicates strong effects of electron delocalization. In resonance structures, major and minor contributing structures may exist. For amides, for example, NBO ...
2 has an overall charge of −1, so each of its two equivalent oxygen atoms is assigned an oxidation state of − 1 / 2 . This ion can be described as a resonance hybrid of two Lewis structures, where each oxygen has an oxidation state of 0 in one structure and −1 in the other. For the cyclopentadienyl anion C 5 H −
Lewis Structure of H 2 O indicating bond angle and bond length. Water (H 2 O) is a simple triatomic bent molecule with C 2v molecular symmetry and bond angle of 104.5° between the central oxygen atom and the hydrogen atoms.
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Delocalization energy is defined as the difference in energy between that of the most stable localized Lewis structure and the energy of the molecule computed from Hückel theory orbital energies and occupancies. Since all energies are relative, we set = without loss of generality to simplify discussion. The energy of the localized structure is ...