New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux
Abstract
Charge distributions determining the electrostatic potential in monosubstituted benzenes are investigated. As a result, a new quantum chemical parameter for substituent effect, which would be useful in information coding (in terms of molecular electrostatic potential), is introduced. The curvature of charge distribution over the benzene clearly shows a good linear relationship with known experimental substituent constants, while the amount of charge transferred does not fully reflect the substituent effect. Because the curvature is a new and good quantum chemical parameter to describe the substituent effect, our results would be used as a strategy for design of new functional molecules such as molecular scale electronics using the electrostatic potential distributions.
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To whom correspondence should be addressed. E-mail for Jin Yong Lee: [email protected]. E-mail for Byung Jin Mhin: mhin@ mail.paichai.ac.kr. E-mail for Kwang S. Kim: [email protected]. Fax for Kwang S. Kim: +82-54-279-8137.
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Chonnam National University.
‡
PaiChai University.
§
Pohang University of Science and Technology.
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