Models for chemical reactivity: Mapping of intermolecular potentials onto electron density surfaces
Scott D. Kahn, C. F. Pau, Warren J. Hehre · International Journal of Quantum Chemistry · 1988
Visualization techniques have proven extremely valuable for understanding the dictates controlling asymmetric organic reactions. A series of chemical reactivity models has been developed, which provide a convenient connection between the structural and reactivity aspects important in chemical systems. Structural information is conveyed through the use of shading, while reactivity information, evaluated at points located upon the structural model, is displayed coincident with structure using the color dimension hue. The utility of the resulting four-information-dimensional image can be appreciated by the speed at which all the information presented is assimilated and interpreted by the viewer. While having been demonstrated to be useful in understanding the dictates of asymmetric organic reactivity, the visualization techniques discussed here should be applicable to the description of problems in molecular interactions and structure-activity relationships in general.