| Abstract
| - Charge distributions determining the electrostatic potential in monosubstituted benzenes are investigated. Asa result, a new quantum chemical parameter for substituent effect, which would be useful in informationcoding (in terms of molecular electrostatic potential), is introduced. The curvature of charge distribution overthe benzene clearly shows a good linear relationship with known experimental substituent constants, whilethe amount of charge transferred does not fully reflect the substituent effect. Because the curvature is a newand good quantum chemical parameter to describe the substituent effect, our results would be used as astrategy for design of new functional molecules such as molecular scale electronics using the electrostaticpotential distributions.
|
