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Relaxed Fukui function indices and their application to chemical reactivity problems

✍ Scribed by J. Korchowiec; H. Gerwens; K. Jug

Book ID
103034949
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
516 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

The concept of the relaxed Fukui function indices at 'atoms in molecules' resolution is introduced for a general partition of a molecular system into closed subsystems and the corresponding combination formulae are derived. It is shown that for such defined quantities the charge transfer energy does not depend on the way the system reaches equilibrium. Finally, some illustrative examples comparing rigid and relaxed Fukui function indices are presented.

πŸ“œ SIMILAR VOLUMES

Charge response criteria of chemical rea
Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling
✍ Roman F. Nalewajski πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 587 KB

## Ž . Ž . The charge response quantities of the Lewis acid A ᎐basis B reactants, reflecting their actual interaction in A᎐B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the pre