Author/Authors :
Sivanesan، نويسنده , , D. and Amutha، نويسنده , , R. Shankar Subramanian، نويسنده , , V. and Nair، نويسنده , , B.U. and Ramasami، نويسنده , , T.، نويسنده ,
Abstract :
The condensed Fukui function is used as a descriptor in quantitative structure–activity relationships. It is a well-known fact that the rate of a reaction is influenced by the presence of the solvent system associated with the molecules. In this investigation, the importance of a solvent in the calculation of the condensed Fukui function has been assessed with the help of a self-consistent reaction field method using Hartree–Fock theory. In contrast to an earlier observation from a molecular electrostatic potential, the simultaneous enhancement of reactivity of atoms is not evident from the calculated Fukui function values in the presence of a solvent.
