Density Functional Theoretical Studies on the Redox-dependent Hydrogen Bonding

摘要

Redox-dependent hydrogen bonding has been a subject of extensive attraction since it provides a basis for external control for synthetic supramolecular system such as sensors,molecular electronics,and molecular machines.We performed density functional theoretical calculations on the nitrobenzene/arylurea interactions in order to understand the bonding and its dependence on the reduction/oxidation.We calculated the binding energy in the reduced and oxidized states and correlated the energy differences with the shift in half-wave potential,DELTA E1/2,for different p-substituted nitrobenzene/diphenylurea pairs.