D. Sivanesan et al., Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study, CHEM P LETT, 308(3-4), 1999, pp. 223-228
The condensed Fukui function is used as a descriptor in quantitative struct
ure-activity relationships. It is a well-known fact that the rate of a reac
tion is influenced by the presence of the solvent system associated with th
e molecules. In this investigation, the importance of a solvent in the calc
ulation of the condensed Fukui function has been assessed with the help of
a self-consistent reaction field method using Hartree-Fock theory. In contr
ast to an earlier observation from a molecular electrostatic potential, the
simultaneous enhancement of reactivity of atoms is not evident from the ca
lculated Fukui function values in the presence of a solvent. (C) 1999 Elsev
ier Science B.V. All rights reserved.