Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach

TitleEffect of solvents having different dielectric constants on reactivity: a conceptual DFT approach
Publication TypeJournal Article
Year of Publication2010
AuthorsKar, R, Pal, S
JournalInternational Journal of Quantum Chemistry
Volume110
Issue9
Pagination1642-1647
Date PublishedAUG
ISSN0020-7608
KeywordsCOSMO, 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

DOI10.1002/qua.22333
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.302
Divison category: 
Physical and Materials Chemistry