Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach
Title | Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach |
Publication Type | Journal Article |
Year of Publication | 2010 |
Authors | Kar, R, Pal, S |
Journal | International Journal of Quantum Chemistry |
Volume | 110 |
Issue | 9 |
Pagination | 1642-1647 |
Date Published | AUG |
ISSN | 0020-7608 |
Keywords | COSMO, DFT, dielectric constant, Reactivity descriptors, solvent effect |
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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1642-1647, 2010 |
DOI | 10.1002/qua.22333 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 1.302 |
Divison category:
Physical and Materials Chemistry