Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited
Journal of the American Chemical Society2000Vol. 122(9), pp. 2010–2018
Citations Over TimeTop 10% of 2000 papers
Abstract
The fundamental principles of density functional theory are applied to achieve a better understanding of various theoretical tools for describing chemical reactivity. Emphasis is given to the Fukui function, the central site reactivity index of density functional theory, which is approached through its own variational principle. A maximum hardness principle is then developed and discussed. To make contact with an earlier proof of a maximum hardness principle, changes in chemical potential are considered.
Related Papers
- → Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors(2012)46 cited
- → Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices(2008)46 cited
- → Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic–Metal Complexes(2022)5 cited
- → Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function(2015)3 cited
- Chemical reactivity of quinmerac herbicide through the Fukui function.(2014)