Electron Densities and Electrostatic Potential, and Reactivity Prediction


Examples of electron density for several molecules and a description of the calculations involved are followed by discussion of Mulliken Population Analysis. Electrostatic potential calculations and several examples are also covered. Various ways of predicting molecular reactivity, including susceptibilities and superdelocalizabilities are delineated and illustrated with examples where appropriate. The laboratory explores visualization of different bonding typs, charge distribution in aromatic compounds, and understanding the reactivity of a Diels-Alder reaction.


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Lab Exercises

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