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Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach.
- Source :
-
International Journal of Quantum Chemistry . 2010, Vol. 110 Issue 9, p1642-1647. 6p. 5 Charts. - Publication Year :
- 2010
-
Abstract
- Conceptual density functional theory is exploited to understand the reactivity in a medium of solvents with increasing dielectric constants. Aprotic as well as protic solvents are used for this study. It is found that the global parameters, such as chemical potential and hardness, decrease from gas phase to solvent phase with increasing dielectric constant. However, it is observed that the Fukui functions of the reactive atoms increase significantly with the dielectric constants of the aprotic solvents while for the protic solvents the variation of the reactivity indices is insignificant. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [ABSTRACT FROM AUTHOR]
- Subjects :
- *DIELECTRICS
*SOLVENTS
*SOLUTION (Chemistry)
*QUANTUM theory
*QUANTUM chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 110
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 49732933
- Full Text :
- https://doi.org/10.1002/qua.22333