Electron density
Electron density is the measure of the probability of an electron being present at a specific location.
In molecules, regions of electron density are usually found around the atom, and its bonds. In de-localized or conjugated systems, such as phenol, benzene and compounds such as hemoglobin and chlorophyll, the electron density covers an entire region, i.e., in benzene they are found above and below the planar ring. This is sometimes shown diagrammatically as a series of alternating single and double bonds. In the case of phenol and benzene, a circle inside a hexagon shows the de-localized nature of the compound. This is shown below:
In compounds with multiple ring systems which are interconnected, this is no longer accurate, so alternating single and double bonds are used. In compounds such as chlorophyll and phenol, some diagrams show a dotted or dashed line to represent the de-localization of areas where the electron density is higher next to the single bonds. Conjugated systems can sometimes represent regions where electromagnetic radiation is absorbed at different wavelengths resulting in compounds appearing coloured. In polymers, these areas are known as chromophores.
In quantum chemical calculations, the electron density, ρ(r), is a function of the coordinates r, defined so ρ(r)dr is the number of electrons in a small volume dr. For closed-shell molecules, can be written in terms of a sum of products of basis functions, φ:
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