Sivanesan, D. ; Amutha, R. ; Subramanian, V. ; Nair, B.U. ; Ramasami, T. (1999) Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study Chemical Physics Letters, 308 (3-4). pp. 223-228. ISSN 0009-2614
Full text not available from this repository.
Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0009-2614(99)00587-4
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 107944 |
| Deposited On: | 01 Dec 2017 12:18 |
| Last Modified: | 01 Dec 2017 12:18 |
Repository Staff Only: item control page
